REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dfd_1_C DATA FIRST_RESID 6 DATA SEQUENCE NAKVAVLGAS GGIGQPLSLL LKNSPLVSRL TLYDIAHTPG VAADLSHIET DATA SEQUENCE KAAVKGYLGP EQLPDCLKGC DVVVIPAGVP RKPGMTRDDL FNTNATIVAT DATA SEQUENCE LTAACAQHCP EAMICVIANP VNSTIPITAE VFKKHGVYNP NKIFGVTTLD DATA SEQUENCE IVRANTFVAE LKGLDPARVN VPVIGGHAGK TIIPLISQCT PKVDFPQDQL DATA SEQUENCE TALTGRIQEA GTEVVKAKAG AGSATLSMAY AGARFVFSLV DAMNGKEGVV DATA SEQUENCE ECSFVKSQET ECTYFSTPLL LGKKGIEKNL GIGKVSSFEE KMISDAIPEL DATA SEQUENCE KASIKKGEDF VKTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.520 175.510 0.017 0.000 1.280 6 N CA 0.000 53.054 53.050 0.007 0.000 0.885 6 N CB 0.000 38.487 38.487 0.000 0.000 1.341 7 A N 0.579 123.413 122.820 0.023 0.000 2.363 7 A HA 0.484 4.804 4.320 0.000 0.000 0.270 7 A C -0.859 176.748 177.584 0.039 0.000 1.121 7 A CA 0.209 52.264 52.037 0.031 0.000 0.800 7 A CB 0.185 19.208 19.000 0.037 0.000 1.052 7 A HN 0.379 nan 8.150 nan 0.000 0.493 8 K N 1.836 122.258 120.400 0.037 0.000 2.264 8 K HA 0.497 4.817 4.320 0.000 0.000 0.277 8 K C -1.257 175.369 176.600 0.044 0.000 1.067 8 K CA -0.300 56.012 56.287 0.042 0.000 0.900 8 K CB 1.523 34.046 32.500 0.037 0.000 1.124 8 K HN 0.399 nan 8.250 nan 0.000 0.469 9 V N 2.193 122.138 119.914 0.052 0.000 2.540 9 V HA 0.535 4.655 4.120 0.000 0.000 0.302 9 V C -0.313 175.816 176.094 0.058 0.000 1.035 9 V CA -0.997 61.333 62.300 0.051 0.000 0.873 9 V CB 1.618 33.471 31.823 0.050 0.000 0.992 9 V HN 0.854 nan 8.190 nan 0.000 0.428 10 A N 4.313 127.165 122.820 0.054 0.000 2.324 10 A HA 0.869 5.189 4.320 0.000 0.000 0.330 10 A C -0.732 176.894 177.584 0.070 0.000 1.165 10 A CA -0.551 51.524 52.037 0.064 0.000 0.813 10 A CB 1.464 20.487 19.000 0.038 0.000 1.197 10 A HN 0.712 nan 8.150 nan 0.000 0.484 11 V N 3.517 123.486 119.914 0.092 0.000 2.378 11 V HA 0.344 4.464 4.120 0.000 0.000 0.288 11 V C -0.405 175.768 176.094 0.132 0.000 1.016 11 V CA -0.230 62.122 62.300 0.088 0.000 0.840 11 V CB 1.074 32.938 31.823 0.068 0.000 0.994 11 V HN 0.726 nan 8.190 nan 0.000 0.431 12 L N 4.553 125.855 121.223 0.132 0.000 2.265 12 L HA 0.724 5.064 4.340 0.000 0.000 0.289 12 L C 1.043 178.002 176.870 0.149 0.000 1.033 12 L CA -0.177 54.789 54.840 0.211 0.000 0.814 12 L CB 1.212 43.378 42.059 0.178 0.000 1.203 12 L HN 0.942 nan 8.230 nan 0.000 0.423 13 G N 2.213 111.090 108.800 0.128 0.000 2.167 13 G HA2 -0.210 3.751 3.960 0.000 0.000 0.194 13 G HA3 -0.210 3.751 3.960 0.000 0.000 0.194 13 G C 0.737 175.655 174.900 0.031 0.000 1.027 13 G CA 0.078 45.208 45.100 0.049 0.000 0.717 13 G HN 0.805 nan 8.290 nan 0.000 0.501 14 A N -0.223 122.619 122.820 0.037 0.000 2.121 14 A HA 0.390 4.710 4.320 0.000 0.000 0.218 14 A C 2.312 179.906 177.584 0.018 0.000 1.154 14 A CA 2.234 54.292 52.037 0.035 0.000 0.679 14 A CB -0.173 18.861 19.000 0.057 0.000 0.795 14 A HN 0.974 nan 8.150 nan 0.000 0.458 15 S N -0.398 115.308 115.700 0.010 0.000 2.593 15 S HA 0.250 4.720 4.470 0.000 0.000 0.217 15 S C 1.184 175.792 174.600 0.014 0.000 0.966 15 S CA 0.228 58.440 58.200 0.020 0.000 0.914 15 S CB 0.040 63.276 63.200 0.060 0.000 0.776 15 S HN 0.721 nan 8.310 nan 0.000 0.523 16 G N 0.568 109.374 108.800 0.011 0.000 2.525 16 G HA2 0.482 4.442 3.960 0.000 0.000 0.287 16 G HA3 0.482 4.442 3.960 0.000 0.000 0.287 16 G C 1.084 175.984 174.900 -0.001 0.000 1.350 16 G CA -0.123 44.981 45.100 0.006 0.000 1.039 16 G HN 0.247 nan 8.290 nan 0.000 0.513 17 G N -0.674 108.125 108.800 -0.002 0.000 2.421 17 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 17 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 17 G C 1.635 176.535 174.900 0.001 0.000 1.171 17 G CA 1.035 46.134 45.100 -0.003 0.000 0.775 17 G HN 0.443 nan 8.290 nan 0.000 0.543 18 I N 0.963 121.534 120.570 0.002 0.000 2.277 18 I HA 0.044 4.214 4.170 0.000 0.000 0.243 18 I C 3.118 179.237 176.117 0.003 0.000 1.094 18 I CA 0.776 62.077 61.300 0.002 0.000 1.393 18 I CB -0.540 37.458 38.000 -0.004 0.000 1.078 18 I HN 0.221 nan 8.210 nan 0.000 0.417 19 G N 0.345 109.148 108.800 0.006 0.000 2.505 19 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 19 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 19 G C 1.567 176.474 174.900 0.011 0.000 1.145 19 G CA 0.732 45.839 45.100 0.012 0.000 0.761 19 G HN 0.395 nan 8.290 nan 0.000 0.571 20 Q N 0.318 120.122 119.800 0.006 0.000 1.990 20 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 20 Q C 0.187 176.193 176.000 0.010 0.000 0.980 20 Q CA 1.747 57.553 55.803 0.004 0.000 0.832 20 Q CB -0.787 27.947 28.738 -0.007 0.000 0.897 20 Q HN 0.431 nan 8.270 nan 0.000 0.427 21 P HA -0.165 nan 4.420 nan 0.000 0.218 21 P C 1.527 178.841 177.300 0.023 0.000 1.149 21 P CA 1.011 64.124 63.100 0.022 0.000 0.817 21 P CB -0.056 31.659 31.700 0.025 0.000 0.785 22 L N 0.197 121.426 121.223 0.010 0.000 2.046 22 L HA -0.080 4.260 4.340 0.000 0.000 0.208 22 L C 2.341 179.215 176.870 0.006 0.000 1.077 22 L CA 2.028 56.863 54.840 -0.007 0.000 0.747 22 L CB -1.401 40.645 42.059 -0.022 0.000 0.896 22 L HN -0.162 nan 8.230 nan 0.000 0.432 23 S N -0.369 115.342 115.700 0.018 0.000 2.382 23 S HA -0.143 4.327 4.470 0.000 0.000 0.228 23 S C 1.796 176.421 174.600 0.042 0.000 1.027 23 S CA 1.387 59.606 58.200 0.032 0.000 0.991 23 S CB -0.580 62.639 63.200 0.031 0.000 0.823 23 S HN 0.468 nan 8.310 nan 0.000 0.469 24 L N 2.127 123.372 121.223 0.038 0.000 2.012 24 L HA -0.032 4.308 4.340 0.000 0.000 0.210 24 L C 1.911 178.824 176.870 0.072 0.000 1.073 24 L CA 1.708 56.576 54.840 0.047 0.000 0.748 24 L CB -0.792 41.291 42.059 0.040 0.000 0.891 24 L HN 0.289 nan 8.230 nan 0.000 0.431 25 L N -1.398 119.874 121.223 0.081 0.000 2.083 25 L HA -0.223 4.117 4.340 0.000 0.000 0.209 25 L C 2.533 179.537 176.870 0.223 0.000 1.083 25 L CA 1.130 56.053 54.840 0.139 0.000 0.752 25 L CB -0.550 41.576 42.059 0.112 0.000 0.899 25 L HN 0.329 nan 8.230 nan 0.000 0.433 26 L N -0.174 121.144 121.223 0.158 0.000 2.027 26 L HA -0.199 4.141 4.340 0.000 0.000 0.206 26 L C 2.680 179.644 176.870 0.157 0.000 1.074 26 L CA 1.020 55.980 54.840 0.200 0.000 0.745 26 L CB -0.452 41.666 42.059 0.099 0.000 0.898 26 L HN 0.166 nan 8.230 nan 0.000 0.433 27 K N 0.690 121.151 120.400 0.101 0.000 2.152 27 K HA -0.173 4.147 4.320 0.000 0.000 0.206 27 K C 1.691 178.328 176.600 0.062 0.000 1.048 27 K CA 1.460 57.790 56.287 0.073 0.000 0.933 27 K CB -0.225 32.309 32.500 0.055 0.000 0.721 27 K HN 0.176 nan 8.250 nan 0.000 0.447 28 N N 0.068 118.811 118.700 0.072 0.000 2.453 28 N HA -0.075 4.665 4.740 0.000 0.000 0.183 28 N C -0.092 175.421 175.510 0.006 0.000 1.041 28 N CA 0.512 53.590 53.050 0.045 0.000 0.900 28 N CB -0.090 38.431 38.487 0.057 0.000 0.961 28 N HN 0.152 nan 8.380 nan 0.000 0.443 29 S N 1.177 116.881 115.700 0.006 0.000 2.499 29 S HA 0.281 4.751 4.470 0.000 0.000 0.279 29 S C -1.658 172.885 174.600 -0.095 0.000 1.219 29 S CA -1.611 56.513 58.200 -0.127 0.000 1.062 29 S CB 1.308 64.345 63.200 -0.273 0.000 0.978 29 S HN -0.002 nan 8.310 nan 0.000 0.489 30 P HA 0.005 nan 4.420 nan 0.000 0.234 30 P C 1.114 178.365 177.300 -0.081 0.000 1.167 30 P CA 0.566 63.616 63.100 -0.084 0.000 0.763 30 P CB 0.026 31.675 31.700 -0.085 0.000 0.835 31 L N -1.021 120.128 121.223 -0.124 0.000 2.376 31 L HA 0.022 4.362 4.340 0.000 0.000 0.219 31 L C 0.804 177.680 176.870 0.009 0.000 1.133 31 L CA 0.457 55.256 54.840 -0.068 0.000 0.816 31 L CB -0.198 41.804 42.059 -0.095 0.000 0.933 31 L HN -0.208 nan 8.230 nan 0.000 0.449 32 V N -0.305 119.626 119.914 0.028 0.000 2.370 32 V HA 0.123 4.243 4.120 0.000 0.000 0.283 32 V C 0.967 177.084 176.094 0.037 0.000 1.023 32 V CA 0.105 62.440 62.300 0.059 0.000 0.857 32 V CB 1.543 33.425 31.823 0.099 0.000 0.985 32 V HN 0.239 nan 8.190 nan 0.000 0.443 33 S N 3.941 119.662 115.700 0.035 0.000 2.492 33 S HA 0.248 4.718 4.470 0.000 0.000 0.218 33 S C 0.744 175.367 174.600 0.038 0.000 1.016 33 S CA -0.134 58.084 58.200 0.030 0.000 0.916 33 S CB 0.348 63.562 63.200 0.023 0.000 0.791 33 S HN 0.643 nan 8.310 nan 0.000 0.513 34 R N 0.020 120.548 120.500 0.047 0.000 2.564 34 R HA 0.575 4.915 4.340 0.000 0.000 0.284 34 R C -2.440 173.901 176.300 0.068 0.000 1.031 34 R CA -0.790 55.344 56.100 0.057 0.000 0.904 34 R CB 1.642 31.976 30.300 0.057 0.000 1.199 34 R HN 0.291 nan 8.270 nan 0.000 0.443 35 L N 3.942 125.212 121.223 0.077 0.000 2.372 35 L HA 0.466 4.806 4.340 0.000 0.000 0.273 35 L C -1.042 175.897 176.870 0.114 0.000 0.989 35 L CA -0.035 54.856 54.840 0.085 0.000 0.841 35 L CB 1.855 43.958 42.059 0.074 0.000 1.225 35 L HN 0.712 nan 8.230 nan 0.000 0.414 36 T N 3.426 118.062 114.554 0.138 0.000 2.771 36 T HA 0.722 5.072 4.350 0.000 0.000 0.281 36 T C -0.269 174.566 174.700 0.226 0.000 0.982 36 T CA -0.629 61.610 62.100 0.232 0.000 0.978 36 T CB 1.000 69.999 68.868 0.219 0.000 0.930 36 T HN 0.463 nan 8.240 nan 0.000 0.447 37 L N 3.388 124.786 121.223 0.291 0.000 2.346 37 L HA 0.628 4.968 4.340 0.000 0.000 0.276 37 L C -1.104 175.969 176.870 0.338 0.000 1.006 37 L CA -1.294 53.683 54.840 0.229 0.000 0.817 37 L CB 1.703 43.837 42.059 0.125 0.000 1.272 37 L HN 0.722 nan 8.230 nan 0.000 0.421 38 Y N 2.642 123.021 120.300 0.132 0.000 2.442 38 Y HA 0.599 5.149 4.550 0.000 0.000 0.344 38 Y C -1.089 174.855 175.900 0.073 0.000 0.976 38 Y CA -0.562 57.609 58.100 0.119 0.000 1.040 38 Y CB 1.758 40.260 38.460 0.070 0.000 1.228 38 Y HN 0.584 nan 8.280 nan 0.000 0.451 39 D N 3.635 123.513 120.400 -0.870 0.000 2.665 39 D HA 0.224 4.864 4.640 0.000 0.000 0.287 39 D C 0.133 175.966 176.300 -0.779 0.000 1.266 39 D CA -0.320 53.278 54.000 -0.671 0.000 0.830 39 D CB 1.632 42.289 40.800 -0.239 0.000 1.356 39 D HN 0.668 nan 8.370 nan 0.000 0.437 40 I N -1.417 118.909 120.570 -0.407 0.000 3.860 40 I HA 0.565 4.735 4.170 0.000 0.000 0.319 40 I C 0.424 176.418 176.117 -0.206 0.000 1.279 40 I CA -0.014 61.137 61.300 -0.249 0.000 1.220 40 I CB 0.399 38.330 38.000 -0.114 0.000 1.027 40 I HN 0.234 nan 8.210 nan 0.000 0.428 41 A N 0.187 122.874 122.820 -0.221 0.000 2.549 41 A HA 0.623 4.943 4.320 0.000 0.000 0.297 41 A C 0.142 177.595 177.584 -0.219 0.000 1.061 41 A CA -0.309 51.537 52.037 -0.318 0.000 0.690 41 A CB 0.551 19.307 19.000 -0.406 0.000 1.287 41 A HN 0.363 nan 8.150 nan 0.000 0.402 42 H N 0.095 119.123 119.070 -0.071 0.000 3.898 42 H HA -0.217 4.339 4.556 0.000 0.000 0.171 42 H C 1.560 176.849 175.328 -0.066 0.000 0.920 42 H CA 1.994 58.006 56.048 -0.060 0.000 1.238 42 H CB -2.288 27.444 29.762 -0.051 0.000 0.997 42 H HN 0.871 nan 8.280 nan 0.000 0.380 43 T N -0.508 114.046 114.554 -0.001 0.000 2.759 43 T HA -0.103 4.247 4.350 0.000 0.000 0.269 43 T C -0.656 174.028 174.700 -0.027 0.000 1.042 43 T CA 1.573 63.662 62.100 -0.019 0.000 1.140 43 T CB -0.944 67.894 68.868 -0.051 0.000 0.864 43 T HN 0.329 nan 8.240 nan 0.000 0.455 44 P HA -0.012 nan 4.420 nan 0.000 0.216 44 P C 1.875 179.150 177.300 -0.043 0.000 1.150 44 P CA 1.246 64.314 63.100 -0.053 0.000 0.837 44 P CB -0.556 31.115 31.700 -0.049 0.000 0.786 45 G N -0.573 108.217 108.800 -0.018 0.000 2.403 45 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 45 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 45 G C 1.602 176.473 174.900 -0.048 0.000 1.154 45 G CA 0.475 45.558 45.100 -0.028 0.000 0.784 45 G HN 0.131 nan 8.290 nan 0.000 0.538 46 V N 1.658 121.554 119.914 -0.029 0.000 2.295 46 V HA -0.159 3.961 4.120 0.000 0.000 0.246 46 V C 3.336 179.401 176.094 -0.048 0.000 1.049 46 V CA 2.078 64.358 62.300 -0.034 0.000 1.024 46 V CB -0.899 30.917 31.823 -0.011 0.000 0.648 46 V HN 0.462 nan 8.190 nan 0.000 0.447 47 A N -0.020 122.771 122.820 -0.047 0.000 1.902 47 A HA -0.139 4.181 4.320 0.000 0.000 0.217 47 A C 2.450 179.982 177.584 -0.087 0.000 1.181 47 A CA 2.188 54.192 52.037 -0.055 0.000 0.623 47 A CB -0.863 18.097 19.000 -0.066 0.000 0.818 47 A HN 0.583 nan 8.150 nan 0.000 0.443 48 A N 0.081 122.834 122.820 -0.111 0.000 1.883 48 A HA -0.260 4.060 4.320 0.000 0.000 0.217 48 A C 1.947 179.312 177.584 -0.365 0.000 1.186 48 A CA 2.289 54.218 52.037 -0.180 0.000 0.624 48 A CB -0.726 18.190 19.000 -0.140 0.000 0.822 48 A HN 0.551 nan 8.150 nan 0.000 0.444 49 D N 0.032 120.269 120.400 -0.272 0.000 2.087 49 D HA -0.139 4.501 4.640 0.000 0.000 0.192 49 D C 1.877 178.059 176.300 -0.197 0.000 0.993 49 D CA 1.550 55.389 54.000 -0.268 0.000 0.828 49 D CB -0.405 40.316 40.800 -0.132 0.000 0.968 49 D HN 0.396 nan 8.370 nan 0.000 0.448 50 L N 0.616 121.777 121.223 -0.104 0.000 2.131 50 L HA -0.150 4.190 4.340 0.000 0.000 0.210 50 L C 2.605 179.471 176.870 -0.008 0.000 1.092 50 L CA 1.324 56.143 54.840 -0.035 0.000 0.759 50 L CB -0.514 41.539 42.059 -0.011 0.000 0.903 50 L HN 0.137 nan 8.230 nan 0.000 0.435 51 S N -1.807 113.876 115.700 -0.029 0.000 2.469 51 S HA -0.211 4.259 4.470 0.000 0.000 0.238 51 S C 1.607 176.311 174.600 0.173 0.000 0.998 51 S CA 0.856 59.086 58.200 0.050 0.000 0.957 51 S CB -0.738 62.490 63.200 0.046 0.000 0.764 51 S HN 0.570 nan 8.310 nan 0.000 0.514 52 H N 0.119 119.191 119.070 0.003 0.000 2.547 52 H HA 0.315 4.871 4.556 0.000 0.000 0.272 52 H C 0.190 175.521 175.328 0.005 0.000 0.989 52 H CA -0.087 55.963 56.048 0.003 0.000 1.214 52 H CB 0.051 29.814 29.762 0.002 0.000 1.389 52 H HN 0.407 nan 8.280 nan 0.000 0.577 53 I N 2.784 123.427 120.570 0.123 0.000 2.556 53 I HA -0.093 4.077 4.170 0.000 0.000 0.284 53 I C 1.080 177.228 176.117 0.052 0.000 1.114 53 I CA 0.210 61.553 61.300 0.072 0.000 1.418 53 I CB 0.800 38.831 38.000 0.053 0.000 1.394 53 I HN 0.361 nan 8.210 nan 0.000 0.552 54 E N 4.630 124.852 120.200 0.037 0.000 2.888 54 E HA 0.021 4.371 4.350 0.000 0.000 0.271 54 E C -0.188 176.422 176.600 0.017 0.000 1.527 54 E CA -0.331 56.082 56.400 0.022 0.000 1.700 54 E CB -0.547 29.162 29.700 0.014 0.000 1.410 54 E HN 0.681 nan 8.360 nan 0.000 0.445 55 T N -3.508 111.059 114.554 0.022 0.000 2.926 55 T HA 0.234 4.584 4.350 0.000 0.000 0.289 55 T C 0.845 175.555 174.700 0.018 0.000 1.054 55 T CA -0.938 61.172 62.100 0.016 0.000 1.015 55 T CB 2.016 70.894 68.868 0.016 0.000 1.167 55 T HN -0.077 nan 8.240 nan 0.000 0.526 56 K N 0.182 120.589 120.400 0.013 0.000 2.097 56 K HA 0.368 4.688 4.320 0.000 0.000 0.205 56 K C 1.463 178.076 176.600 0.022 0.000 1.050 56 K CA 0.767 57.063 56.287 0.014 0.000 0.938 56 K CB -1.007 31.497 32.500 0.007 0.000 0.718 56 K HN 0.970 nan 8.250 nan 0.000 0.442 57 A N 1.156 123.993 122.820 0.027 0.000 2.545 57 A HA 0.458 4.778 4.320 0.000 0.000 0.253 57 A C 0.512 178.120 177.584 0.039 0.000 1.074 57 A CA 0.307 52.365 52.037 0.036 0.000 0.760 57 A CB -0.370 18.657 19.000 0.045 0.000 1.005 57 A HN 0.509 nan 8.150 nan 0.000 0.506 58 A N 3.212 126.057 122.820 0.040 0.000 2.454 58 A HA 0.504 4.824 4.320 0.000 0.000 0.260 58 A C 0.092 177.706 177.584 0.049 0.000 1.106 58 A CA -0.200 51.862 52.037 0.042 0.000 0.780 58 A CB -0.032 18.993 19.000 0.042 0.000 1.044 58 A HN 1.066 nan 8.150 nan 0.000 0.498 59 V N 3.246 123.184 119.914 0.041 0.000 2.435 59 V HA 0.508 4.628 4.120 0.000 0.000 0.290 59 V C 0.163 176.267 176.094 0.017 0.000 1.030 59 V CA -0.618 61.705 62.300 0.039 0.000 0.881 59 V CB 1.448 33.286 31.823 0.026 0.000 0.983 59 V HN 0.764 nan 8.190 nan 0.000 0.445 60 K N 2.047 122.464 120.400 0.029 0.000 2.443 60 K HA 0.758 5.078 4.320 0.000 0.000 0.252 60 K C 0.050 176.562 176.600 -0.146 0.000 0.933 60 K CA -0.416 55.828 56.287 -0.073 0.000 0.792 60 K CB 2.292 34.797 32.500 0.009 0.000 1.185 60 K HN 1.116 nan 8.250 nan 0.000 0.425 61 G N 1.244 109.838 108.800 -0.343 0.000 2.388 61 G HA2 0.692 4.652 3.960 0.000 0.000 0.330 61 G HA3 0.692 4.652 3.960 0.000 0.000 0.330 61 G C -1.363 173.212 174.900 -0.542 0.000 1.142 61 G CA -0.369 44.578 45.100 -0.254 0.000 0.908 61 G HN 0.535 nan 8.290 nan 0.000 0.473 62 Y N 0.102 120.442 120.300 0.066 0.000 2.477 62 Y HA 0.614 5.164 4.550 0.000 0.000 0.347 62 Y C -0.454 175.476 175.900 0.048 0.000 0.981 62 Y CA -1.017 57.151 58.100 0.112 0.000 1.033 62 Y CB 2.851 41.446 38.460 0.225 0.000 1.245 62 Y HN 0.516 nan 8.280 nan 0.000 0.455 63 L N 2.559 123.887 121.223 0.174 0.000 2.441 63 L HA 0.889 5.229 4.340 0.000 0.000 0.270 63 L C -0.237 176.678 176.870 0.074 0.000 0.973 63 L CA 0.126 54.961 54.840 -0.008 0.000 0.842 63 L CB 1.383 43.417 42.059 -0.042 0.000 1.239 63 L HN 0.821 nan 8.230 nan 0.000 0.406 64 G N 4.674 113.496 108.800 0.037 0.000 2.716 64 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 64 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 64 G C -2.376 172.713 174.900 0.314 0.000 1.337 64 G CA -0.437 44.749 45.100 0.145 0.000 0.829 64 G HN 0.505 nan 8.290 nan 0.000 0.599 65 P HA -0.072 nan 4.420 nan 0.000 0.217 65 P C 1.543 178.885 177.300 0.069 0.000 1.148 65 P CA 1.672 64.860 63.100 0.146 0.000 0.828 65 P CB 0.128 31.884 31.700 0.094 0.000 0.783 66 E N -0.138 120.107 120.200 0.075 0.000 2.160 66 E HA -0.242 4.108 4.350 0.000 0.000 0.195 66 E C 1.591 178.213 176.600 0.037 0.000 0.991 66 E CA 1.068 57.494 56.400 0.043 0.000 0.810 66 E CB -0.159 29.570 29.700 0.047 0.000 0.742 66 E HN 0.367 nan 8.360 nan 0.000 0.466 67 Q N -0.286 119.577 119.800 0.106 0.000 2.392 67 Q HA -0.004 4.336 4.340 0.000 0.000 0.203 67 Q C 1.969 177.962 176.000 -0.012 0.000 0.917 67 Q CA -0.153 55.734 55.803 0.140 0.000 0.939 67 Q CB 0.280 29.210 28.738 0.320 0.000 1.063 67 Q HN 0.239 nan 8.270 nan 0.000 0.516 68 L N 2.065 123.198 121.223 -0.150 0.000 2.017 68 L HA -0.067 4.273 4.340 0.000 0.000 0.208 68 L C -0.977 175.596 176.870 -0.494 0.000 1.073 68 L CA 1.983 56.499 54.840 -0.540 0.000 0.745 68 L CB -1.073 40.533 42.059 -0.753 0.000 0.894 68 L HN 0.003 nan 8.230 nan 0.000 0.432 69 P HA -0.140 nan 4.420 nan 0.000 0.216 69 P C 0.941 177.933 177.300 -0.514 0.000 1.150 69 P CA 1.658 64.320 63.100 -0.730 0.000 0.843 69 P CB -0.095 31.087 31.700 -0.864 0.000 0.787 70 D N -1.590 118.555 120.400 -0.424 0.000 2.219 70 D HA -0.118 4.522 4.640 0.000 0.000 0.205 70 D C 1.954 177.810 176.300 -0.741 0.000 0.970 70 D CA 0.711 54.467 54.000 -0.406 0.000 0.851 70 D CB -0.977 39.719 40.800 -0.172 0.000 0.943 70 D HN 0.151 nan 8.370 nan 0.000 0.488 71 C N 0.168 118.844 119.300 -1.040 0.000 2.440 71 C HA -0.012 4.448 4.460 0.000 0.000 0.278 71 C C 2.558 177.325 174.990 -0.371 0.000 1.295 71 C CA 0.405 58.875 59.018 -0.914 0.000 1.738 71 C CB -1.050 26.351 27.740 -0.564 0.000 1.987 71 C HN 0.267 nan 8.230 nan 0.000 0.492 72 L N 0.220 121.258 121.223 -0.309 0.000 2.416 72 L HA 0.052 4.392 4.340 0.000 0.000 0.216 72 L C 1.394 178.215 176.870 -0.081 0.000 1.098 72 L CA 0.280 55.031 54.840 -0.148 0.000 0.840 72 L CB -0.514 41.479 42.059 -0.110 0.000 0.981 72 L HN -0.023 nan 8.230 nan 0.000 0.462 73 K N 0.837 121.169 120.400 -0.112 0.000 2.453 73 K HA 0.229 4.549 4.320 0.000 0.000 0.280 73 K C 1.093 177.682 176.600 -0.020 0.000 1.045 73 K CA 0.793 57.053 56.287 -0.046 0.000 1.059 73 K CB -0.120 32.344 32.500 -0.060 0.000 0.901 73 K HN 0.597 nan 8.250 nan 0.000 0.475 74 G N 2.566 111.370 108.800 0.006 0.000 2.179 74 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 74 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 74 G C 0.505 175.418 174.900 0.021 0.000 0.977 74 G CA 0.092 45.201 45.100 0.015 0.000 0.641 74 G HN 0.898 nan 8.290 nan 0.000 0.533 75 C N 1.194 120.506 119.300 0.020 0.000 2.644 75 C HA 0.421 4.881 4.460 0.000 0.000 0.417 75 C C 1.612 176.626 174.990 0.039 0.000 1.304 75 C CA 0.176 59.212 59.018 0.029 0.000 2.035 75 C CB 0.754 28.510 27.740 0.027 0.000 2.673 75 C HN 0.485 nan 8.230 nan 0.000 0.602 76 D N 0.485 120.909 120.400 0.039 0.000 2.277 76 D HA 0.091 4.731 4.640 0.000 0.000 0.209 76 D C 0.118 176.447 176.300 0.048 0.000 0.970 76 D CA 1.136 55.160 54.000 0.040 0.000 0.874 76 D CB 0.387 41.206 40.800 0.031 0.000 0.982 76 D HN 0.343 nan 8.370 nan 0.000 0.504 77 V N 1.034 120.976 119.914 0.046 0.000 2.841 77 V HA 0.369 4.489 4.120 0.000 0.000 0.310 77 V C -0.493 175.636 176.094 0.057 0.000 1.090 77 V CA -0.837 61.494 62.300 0.052 0.000 0.930 77 V CB 3.043 34.880 31.823 0.024 0.000 1.014 77 V HN -0.265 nan 8.190 nan 0.000 0.425 78 V N 4.277 124.235 119.914 0.074 0.000 2.531 78 V HA 0.592 4.712 4.120 0.000 0.000 0.301 78 V C -0.520 175.620 176.094 0.076 0.000 1.034 78 V CA -0.634 61.709 62.300 0.071 0.000 0.865 78 V CB 1.990 33.859 31.823 0.078 0.000 0.995 78 V HN 0.615 nan 8.190 nan 0.000 0.424 79 V N 5.772 125.723 119.914 0.061 0.000 2.459 79 V HA 0.558 4.678 4.120 0.000 0.000 0.295 79 V C -0.201 175.924 176.094 0.051 0.000 1.029 79 V CA -0.438 61.894 62.300 0.052 0.000 0.874 79 V CB 1.946 33.784 31.823 0.025 0.000 0.985 79 V HN 0.745 nan 8.190 nan 0.000 0.438 80 I N 6.227 126.822 120.570 0.042 0.000 2.668 80 I HA 0.284 4.454 4.170 0.000 0.000 0.276 80 I C -1.731 174.398 176.117 0.020 0.000 1.139 80 I CA -1.416 59.909 61.300 0.043 0.000 1.133 80 I CB 2.048 40.076 38.000 0.048 0.000 1.327 80 I HN 0.468 nan 8.210 nan 0.000 0.520 81 P HA -0.017 nan 4.420 nan 0.000 0.236 81 P C 0.766 178.071 177.300 0.010 0.000 1.177 81 P CA 0.316 63.418 63.100 0.003 0.000 0.773 81 P CB 0.236 31.938 31.700 0.002 0.000 0.878 82 A N 0.492 123.328 122.820 0.028 0.000 2.580 82 A HA 0.408 4.728 4.320 0.000 0.000 0.244 82 A C 0.913 178.500 177.584 0.005 0.000 1.045 82 A CA 1.104 53.158 52.037 0.029 0.000 0.761 82 A CB -1.051 17.987 19.000 0.063 0.000 0.962 82 A HN 0.421 nan 8.150 nan 0.000 0.512 83 G N 0.317 109.115 108.800 -0.004 0.000 2.350 83 G HA2 0.438 4.398 3.960 0.000 0.000 0.304 83 G HA3 0.438 4.398 3.960 0.000 0.000 0.304 83 G C -1.122 173.768 174.900 -0.018 0.000 1.421 83 G CA -0.365 44.722 45.100 -0.022 0.000 0.934 83 G HN 1.163 nan 8.290 nan 0.000 0.632 84 V N 2.766 122.664 119.914 -0.026 0.000 2.583 84 V HA 0.568 4.688 4.120 0.000 0.000 0.287 84 V C -1.254 174.831 176.094 -0.015 0.000 1.051 84 V CA -0.676 61.613 62.300 -0.018 0.000 1.010 84 V CB 1.356 33.166 31.823 -0.022 0.000 0.988 84 V HN 0.727 nan 8.190 nan 0.000 0.478 85 P HA 0.409 nan 4.420 nan 0.000 0.283 85 P C -0.729 176.568 177.300 -0.005 0.000 1.278 85 P CA -0.929 62.168 63.100 -0.005 0.000 0.834 85 P CB 1.198 32.897 31.700 -0.001 0.000 1.150 86 R N 0.663 121.160 120.500 -0.004 0.000 2.594 86 R HA 0.270 4.610 4.340 0.000 0.000 0.272 86 R C 0.589 176.886 176.300 -0.004 0.000 1.074 86 R CA -0.298 55.799 56.100 -0.005 0.000 1.105 86 R CB 0.476 30.771 30.300 -0.007 0.000 1.008 86 R HN 0.396 nan 8.270 nan 0.000 0.472 87 K N 2.320 122.717 120.400 -0.005 0.000 2.095 87 K HA 0.340 4.660 4.320 0.000 0.000 0.252 87 K C -2.333 174.263 176.600 -0.006 0.000 0.977 87 K CA -2.196 54.089 56.287 -0.004 0.000 0.900 87 K CB 0.984 33.482 32.500 -0.003 0.000 1.060 87 K HN 0.304 nan 8.250 nan 0.000 0.449 88 P HA -0.032 nan 4.420 nan 0.000 0.262 88 P C 0.633 177.928 177.300 -0.008 0.000 1.182 88 P CA 0.936 64.031 63.100 -0.007 0.000 0.761 88 P CB 0.305 32.001 31.700 -0.006 0.000 0.795 89 G N 1.937 110.731 108.800 -0.011 0.000 2.217 89 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 89 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 89 G C 0.203 175.096 174.900 -0.012 0.000 0.990 89 G CA -0.205 44.888 45.100 -0.011 0.000 0.627 89 G HN 0.461 nan 8.290 nan 0.000 0.522 90 M N 2.238 121.831 119.600 -0.011 0.000 2.242 90 M HA 0.446 4.926 4.480 0.000 0.000 0.344 90 M C 1.266 177.555 176.300 -0.018 0.000 1.140 90 M CA 0.512 55.804 55.300 -0.012 0.000 1.160 90 M CB 0.920 33.515 32.600 -0.008 0.000 1.491 90 M HN 0.425 nan 8.290 nan 0.000 0.459 91 T N -0.841 113.701 114.554 -0.020 0.000 2.902 91 T HA 0.373 4.723 4.350 0.000 0.000 0.280 91 T C 0.933 175.617 174.700 -0.027 0.000 0.992 91 T CA -0.806 61.275 62.100 -0.030 0.000 1.015 91 T CB 1.183 70.031 68.868 -0.033 0.000 1.044 91 T HN 0.684 nan 8.240 nan 0.000 0.520 92 R N 0.184 120.659 120.500 -0.042 0.000 2.120 92 R HA -0.085 4.255 4.340 0.000 0.000 0.234 92 R C 1.887 178.185 176.300 -0.004 0.000 1.123 92 R CA 1.644 57.726 56.100 -0.031 0.000 0.975 92 R CB -0.477 29.788 30.300 -0.058 0.000 0.866 92 R HN 0.797 nan 8.270 nan 0.000 0.446 93 D N 0.699 121.092 120.400 -0.011 0.000 2.218 93 D HA -0.145 4.495 4.640 0.000 0.000 0.204 93 D C 1.144 177.473 176.300 0.048 0.000 0.976 93 D CA 0.993 55.000 54.000 0.012 0.000 0.853 93 D CB -0.039 40.740 40.800 -0.034 0.000 0.939 93 D HN 0.059 nan 8.370 nan 0.000 0.481 94 D N -0.334 120.080 120.400 0.023 0.000 2.265 94 D HA -0.107 4.533 4.640 0.000 0.000 0.208 94 D C 1.743 178.067 176.300 0.040 0.000 0.977 94 D CA 0.483 54.501 54.000 0.029 0.000 0.871 94 D CB 0.004 40.809 40.800 0.009 0.000 0.925 94 D HN 0.392 nan 8.370 nan 0.000 0.485 95 L N -0.431 120.815 121.223 0.038 0.000 2.558 95 L HA 0.037 4.377 4.340 0.000 0.000 0.225 95 L C 1.981 178.853 176.870 0.004 0.000 1.128 95 L CA -0.210 54.637 54.840 0.012 0.000 0.868 95 L CB -0.218 41.837 42.059 -0.007 0.000 1.006 95 L HN -0.074 nan 8.230 nan 0.000 0.454 96 F N 1.639 121.538 119.950 -0.084 0.000 2.075 96 F HA -0.218 4.309 4.527 0.000 0.000 0.297 96 F C 2.344 178.047 175.800 -0.162 0.000 1.113 96 F CA 1.679 59.603 58.000 -0.126 0.000 1.218 96 F CB -0.151 38.783 39.000 -0.110 0.000 0.984 96 F HN 0.118 nan 8.300 nan 0.000 0.472 97 N N -0.334 118.380 118.700 0.024 0.000 2.272 97 N HA -0.182 4.558 4.740 0.000 0.000 0.185 97 N C 1.937 177.337 175.510 -0.184 0.000 1.014 97 N CA 1.748 54.758 53.050 -0.067 0.000 0.870 97 N CB -0.713 37.828 38.487 0.090 0.000 0.975 97 N HN 0.404 nan 8.380 nan 0.000 0.433 98 T N 0.361 114.823 114.554 -0.152 0.000 2.939 98 T HA 0.068 4.418 4.350 0.000 0.000 0.254 98 T C 1.374 175.959 174.700 -0.192 0.000 1.041 98 T CA 0.638 62.662 62.100 -0.127 0.000 1.142 98 T CB 0.083 68.913 68.868 -0.065 0.000 0.874 98 T HN 0.092 nan 8.240 nan 0.000 0.452 99 N N 1.363 119.913 118.700 -0.250 0.000 2.416 99 N HA 0.221 4.961 4.740 0.000 0.000 0.177 99 N C 1.960 177.233 175.510 -0.395 0.000 1.036 99 N CA 0.875 53.775 53.050 -0.249 0.000 0.901 99 N CB -0.442 37.937 38.487 -0.181 0.000 0.976 99 N HN 0.475 nan 8.380 nan 0.000 0.444 100 A N 0.566 122.939 122.820 -0.744 0.000 1.892 100 A HA -0.168 4.152 4.320 0.000 0.000 0.218 100 A C 2.303 179.513 177.584 -0.623 0.000 1.188 100 A CA 2.143 53.511 52.037 -1.115 0.000 0.631 100 A CB -1.097 16.503 19.000 -2.333 0.000 0.822 100 A HN 0.277 nan 8.150 nan 0.000 0.447 101 T N 0.058 114.408 114.554 -0.340 0.000 2.857 101 T HA -0.020 4.330 4.350 0.000 0.000 0.266 101 T C 1.801 176.503 174.700 0.003 0.000 1.048 101 T CA 1.326 63.441 62.100 0.025 0.000 1.139 101 T CB -0.372 68.541 68.868 0.076 0.000 0.874 101 T HN 0.418 nan 8.240 nan 0.000 0.455 102 I N 0.840 121.376 120.570 -0.057 0.000 2.142 102 I HA -0.161 4.009 4.170 0.000 0.000 0.240 102 I C 2.465 178.578 176.117 -0.007 0.000 1.078 102 I CA 1.045 62.334 61.300 -0.018 0.000 1.343 102 I CB -0.452 37.529 38.000 -0.032 0.000 1.046 102 I HN 0.077 nan 8.210 nan 0.000 0.405 103 V N 0.984 120.867 119.914 -0.052 0.000 2.407 103 V HA -0.279 3.841 4.120 0.000 0.000 0.248 103 V C 2.678 178.792 176.094 0.035 0.000 1.055 103 V CA 1.935 64.223 62.300 -0.020 0.000 1.049 103 V CB -0.996 30.789 31.823 -0.065 0.000 0.662 103 V HN 0.498 nan 8.190 nan 0.000 0.455 104 A N -0.225 122.632 122.820 0.061 0.000 1.902 104 A HA -0.205 4.115 4.320 0.000 0.000 0.217 104 A C 2.399 180.044 177.584 0.103 0.000 1.181 104 A CA 2.472 54.593 52.037 0.141 0.000 0.623 104 A CB -0.853 18.322 19.000 0.292 0.000 0.818 104 A HN 0.509 nan 8.150 nan 0.000 0.443 105 T N 0.281 114.883 114.554 0.081 0.000 2.812 105 T HA 0.012 4.362 4.350 0.000 0.000 0.264 105 T C 1.823 176.542 174.700 0.032 0.000 1.042 105 T CA 1.267 63.402 62.100 0.058 0.000 1.140 105 T CB -0.301 68.602 68.868 0.058 0.000 0.870 105 T HN 0.339 nan 8.240 nan 0.000 0.445 106 L N 1.367 122.612 121.223 0.037 0.000 2.056 106 L HA -0.080 4.260 4.340 0.000 0.000 0.207 106 L C 3.090 179.975 176.870 0.025 0.000 1.078 106 L CA 1.592 56.444 54.840 0.020 0.000 0.749 106 L CB -1.075 41.012 42.059 0.045 0.000 0.901 106 L HN 0.442 nan 8.230 nan 0.000 0.433 107 T N -2.851 111.743 114.554 0.066 0.000 2.951 107 T HA -0.033 4.317 4.350 0.000 0.000 0.268 107 T C 1.933 176.620 174.700 -0.022 0.000 1.073 107 T CA 0.759 62.941 62.100 0.136 0.000 1.134 107 T CB -0.220 68.788 68.868 0.234 0.000 0.884 107 T HN 0.278 nan 8.240 nan 0.000 0.479 108 A N 2.006 124.774 122.820 -0.087 0.000 1.908 108 A HA 0.266 4.586 4.320 0.000 0.000 0.218 108 A C 2.840 180.214 177.584 -0.349 0.000 1.181 108 A CA 1.941 53.806 52.037 -0.286 0.000 0.627 108 A CB -1.446 17.541 19.000 -0.021 0.000 0.818 108 A HN 0.755 nan 8.150 nan 0.000 0.445 109 A N -0.959 121.774 122.820 -0.145 0.000 1.902 109 A HA -0.170 4.150 4.320 0.000 0.000 0.217 109 A C 2.320 179.857 177.584 -0.078 0.000 1.181 109 A CA 1.703 53.704 52.037 -0.060 0.000 0.623 109 A CB -1.298 17.684 19.000 -0.030 0.000 0.818 109 A HN 0.618 nan 8.150 nan 0.000 0.443 110 C N -0.965 118.287 119.300 -0.080 0.000 2.429 110 C HA 0.041 4.501 4.460 0.000 0.000 0.277 110 C C 3.310 178.181 174.990 -0.198 0.000 1.262 110 C CA 0.730 59.739 59.018 -0.015 0.000 1.733 110 C CB -1.410 26.437 27.740 0.179 0.000 2.010 110 C HN 0.707 nan 8.230 nan 0.000 0.483 111 A N -0.183 122.248 122.820 -0.647 0.000 1.940 111 A HA -0.223 4.097 4.320 0.000 0.000 0.219 111 A C 2.206 179.439 177.584 -0.586 0.000 1.176 111 A CA 1.631 53.039 52.037 -1.048 0.000 0.631 111 A CB -0.475 17.578 19.000 -1.578 0.000 0.814 111 A HN 0.688 nan 8.150 nan 0.000 0.446 112 Q N -1.241 118.226 119.800 -0.555 0.000 2.083 112 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 112 Q C 1.636 177.322 176.000 -0.523 0.000 0.969 112 Q CA 1.378 56.854 55.803 -0.544 0.000 0.838 112 Q CB -0.184 28.101 28.738 -0.755 0.000 0.900 112 Q HN 0.855 nan 8.270 nan 0.000 0.436 113 H N -1.730 117.261 119.070 -0.132 0.000 2.681 113 H HA 0.162 4.718 4.556 0.000 0.000 0.268 113 H C 1.016 176.307 175.328 -0.062 0.000 0.967 113 H CA 0.671 56.664 56.048 -0.092 0.000 1.233 113 H CB 0.835 30.530 29.762 -0.110 0.000 1.445 113 H HN 0.274 nan 8.280 nan 0.000 0.494 114 C N 0.970 120.294 119.300 0.039 0.000 3.471 114 C HA 0.338 4.798 4.460 0.000 0.000 0.191 114 C C -1.692 173.346 174.990 0.080 0.000 1.480 114 C CA -1.450 57.600 59.018 0.053 0.000 1.281 114 C CB 0.916 28.692 27.740 0.060 0.000 1.898 114 C HN 0.065 nan 8.230 nan 0.000 0.533 115 P HA -0.100 nan 4.420 nan 0.000 0.225 115 P C 1.128 178.546 177.300 0.197 0.000 1.148 115 P CA 1.687 64.860 63.100 0.122 0.000 0.779 115 P CB 0.271 31.981 31.700 0.017 0.000 0.780 116 E N -0.467 119.803 120.200 0.116 0.000 2.479 116 E HA 0.179 4.529 4.350 0.000 0.000 0.193 116 E C 0.970 177.626 176.600 0.093 0.000 1.049 116 E CA -0.158 56.300 56.400 0.095 0.000 0.870 116 E CB 0.053 29.789 29.700 0.060 0.000 0.944 116 E HN 0.186 nan 8.360 nan 0.000 0.492 117 A N 1.588 124.475 122.820 0.112 0.000 2.425 117 A HA 0.207 4.527 4.320 0.000 0.000 0.242 117 A C 0.630 178.278 177.584 0.108 0.000 1.077 117 A CA -0.267 51.831 52.037 0.102 0.000 0.781 117 A CB 0.166 19.229 19.000 0.104 0.000 1.020 117 A HN 0.014 nan 8.150 nan 0.000 0.494 118 M N 2.715 122.386 119.600 0.117 0.000 2.268 118 M HA 0.164 4.644 4.480 0.000 0.000 0.349 118 M C -0.372 176.035 176.300 0.178 0.000 1.485 118 M CA 0.249 55.664 55.300 0.191 0.000 1.094 118 M CB -0.511 32.210 32.600 0.201 0.000 1.843 118 M HN 0.317 nan 8.290 nan 0.000 0.460 119 I N 4.144 124.811 120.570 0.162 0.000 2.330 119 I HA 0.243 4.413 4.170 0.000 0.000 0.289 119 I C -0.452 175.789 176.117 0.207 0.000 1.001 119 I CA -0.386 60.983 61.300 0.114 0.000 1.193 119 I CB 0.839 38.809 38.000 -0.050 0.000 1.345 119 I HN 0.602 nan 8.210 nan 0.000 0.461 120 C N 6.714 126.128 119.300 0.190 0.000 2.264 120 C HA 0.486 4.946 4.460 0.000 0.000 0.322 120 C C 0.578 175.620 174.990 0.087 0.000 1.210 120 C CA -0.762 58.375 59.018 0.199 0.000 1.539 120 C CB 0.574 28.443 27.740 0.215 0.000 2.167 120 C HN 0.485 nan 8.230 nan 0.000 0.463 121 V N 5.533 125.482 119.914 0.058 0.000 2.364 121 V HA 0.279 4.399 4.120 0.000 0.000 0.272 121 V C 0.747 176.818 176.094 -0.037 0.000 1.036 121 V CA 0.214 62.523 62.300 0.014 0.000 0.880 121 V CB 1.086 32.919 31.823 0.017 0.000 0.991 121 V HN 0.852 nan 8.190 nan 0.000 0.460 122 I N 3.060 123.603 120.570 -0.045 0.000 3.339 122 I HA 0.204 4.374 4.170 0.000 0.000 0.285 122 I C 1.684 177.762 176.117 -0.065 0.000 1.201 122 I CA 0.308 61.559 61.300 -0.081 0.000 1.434 122 I CB 0.105 38.065 38.000 -0.067 0.000 1.152 122 I HN 0.674 nan 8.210 nan 0.000 0.443 123 A N 2.407 125.203 122.820 -0.039 0.000 2.584 123 A HA -0.017 4.303 4.320 0.000 0.000 0.239 123 A C 0.066 177.627 177.584 -0.039 0.000 1.043 123 A CA 0.452 52.467 52.037 -0.036 0.000 0.756 123 A CB -0.288 18.691 19.000 -0.036 0.000 0.963 123 A HN 0.328 nan 8.150 nan 0.000 0.511 124 N N 2.290 120.974 118.700 -0.026 0.000 2.493 124 N HA 0.433 5.173 4.740 0.000 0.000 0.275 124 N C -2.705 172.791 175.510 -0.023 0.000 1.186 124 N CA -1.360 51.684 53.050 -0.010 0.000 0.978 124 N CB 1.016 39.512 38.487 0.014 0.000 1.184 124 N HN 0.419 nan 8.380 nan 0.000 0.487 125 P HA 0.103 nan 4.420 nan 0.000 0.287 125 P C 0.904 178.189 177.300 -0.026 0.000 1.307 125 P CA -0.238 62.867 63.100 0.008 0.000 0.777 125 P CB 0.885 32.605 31.700 0.033 0.000 0.883 126 V N 3.336 123.215 119.914 -0.058 0.000 2.380 126 V HA -0.288 3.832 4.120 0.000 0.000 0.251 126 V C 2.046 177.981 176.094 -0.265 0.000 1.063 126 V CA 1.980 64.198 62.300 -0.136 0.000 1.055 126 V CB -1.217 30.498 31.823 -0.180 0.000 0.657 126 V HN 0.513 nan 8.190 nan 0.000 0.455 127 N N -0.091 118.383 118.700 -0.376 0.000 2.364 127 N HA -0.099 4.641 4.740 0.000 0.000 0.183 127 N C 1.849 177.329 175.510 -0.050 0.000 1.022 127 N CA 1.576 54.353 53.050 -0.454 0.000 0.883 127 N CB -0.088 38.205 38.487 -0.322 0.000 0.965 127 N HN 0.482 nan 8.380 nan 0.000 0.438 128 S N -1.385 114.318 115.700 0.006 0.000 2.539 128 S HA 0.004 4.474 4.470 0.000 0.000 0.226 128 S C 1.908 176.569 174.600 0.101 0.000 1.054 128 S CA 0.459 58.723 58.200 0.107 0.000 0.910 128 S CB 0.212 63.552 63.200 0.233 0.000 0.818 128 S HN 0.565 nan 8.310 nan 0.000 0.490 129 T N 0.801 115.380 114.554 0.042 0.000 2.951 129 T HA 0.134 4.484 4.350 0.000 0.000 0.268 129 T C 1.656 176.348 174.700 -0.014 0.000 1.073 129 T CA 0.448 62.542 62.100 -0.011 0.000 1.134 129 T CB -0.283 68.559 68.868 -0.045 0.000 0.884 129 T HN 0.139 nan 8.240 nan 0.000 0.479 130 I N 2.433 123.006 120.570 0.005 0.000 2.233 130 I HA 0.051 4.221 4.170 0.000 0.000 0.243 130 I C -0.544 175.409 176.117 -0.273 0.000 1.093 130 I CA 0.469 61.743 61.300 -0.043 0.000 1.380 130 I CB -1.906 36.175 38.000 0.134 0.000 1.067 130 I HN 0.189 nan 8.210 nan 0.000 0.413 131 P HA -0.160 nan 4.420 nan 0.000 0.216 131 P C 2.144 179.351 177.300 -0.154 0.000 1.153 131 P CA 1.541 64.334 63.100 -0.511 0.000 0.858 131 P CB 0.013 31.525 31.700 -0.313 0.000 0.789 132 I N -1.107 119.448 120.570 -0.024 0.000 2.127 132 I HA -0.288 3.882 4.170 0.000 0.000 0.241 132 I C 2.083 178.236 176.117 0.059 0.000 1.075 132 I CA 1.946 63.289 61.300 0.072 0.000 1.334 132 I CB -1.207 36.840 38.000 0.079 0.000 1.040 132 I HN 0.031 nan 8.210 nan 0.000 0.405 133 T N 0.843 115.411 114.554 0.024 0.000 2.684 133 T HA -0.202 4.148 4.350 0.000 0.000 0.267 133 T C 2.047 176.789 174.700 0.070 0.000 1.036 133 T CA 1.544 63.687 62.100 0.071 0.000 1.148 133 T CB -0.415 68.458 68.868 0.007 0.000 0.863 133 T HN 0.505 nan 8.240 nan 0.000 0.436 134 A N 1.794 124.569 122.820 -0.075 0.000 1.883 134 A HA -0.154 4.166 4.320 0.000 0.000 0.217 134 A C 2.331 179.742 177.584 -0.287 0.000 1.186 134 A CA 1.410 53.273 52.037 -0.290 0.000 0.624 134 A CB -0.429 18.417 19.000 -0.257 0.000 0.822 134 A HN 0.344 nan 8.150 nan 0.000 0.444 135 E N -0.239 119.897 120.200 -0.107 0.000 2.150 135 E HA -0.075 4.275 4.350 0.000 0.000 0.193 135 E C 2.202 178.834 176.600 0.053 0.000 0.985 135 E CA 1.080 57.457 56.400 -0.039 0.000 0.814 135 E CB -0.498 29.212 29.700 0.017 0.000 0.752 135 E HN 0.405 nan 8.360 nan 0.000 0.466 136 V N 0.777 120.768 119.914 0.129 0.000 2.307 136 V HA -0.221 3.899 4.120 0.000 0.000 0.245 136 V C 2.091 178.349 176.094 0.273 0.000 1.045 136 V CA 1.483 63.906 62.300 0.203 0.000 1.024 136 V CB -0.594 31.349 31.823 0.201 0.000 0.651 136 V HN 0.101 nan 8.190 nan 0.000 0.449 137 F N 0.713 120.703 119.950 0.068 0.000 2.126 137 F HA -0.173 4.354 4.527 0.000 0.000 0.299 137 F C 2.387 178.273 175.800 0.144 0.000 1.096 137 F CA 1.675 59.742 58.000 0.112 0.000 1.255 137 F CB -0.464 38.637 39.000 0.168 0.000 0.997 137 F HN 0.073 nan 8.300 nan 0.000 0.479 138 K N -0.169 120.348 120.400 0.196 0.000 2.057 138 K HA -0.169 4.151 4.320 0.000 0.000 0.207 138 K C 2.311 178.964 176.600 0.088 0.000 1.049 138 K CA 1.455 57.817 56.287 0.125 0.000 0.931 138 K CB -0.310 32.190 32.500 -0.000 0.000 0.714 138 K HN -0.012 nan 8.250 nan 0.000 0.440 139 K N 0.104 120.543 120.400 0.066 0.000 2.103 139 K HA -0.144 4.176 4.320 0.000 0.000 0.207 139 K C 1.693 178.221 176.600 -0.121 0.000 1.048 139 K CA 1.586 57.851 56.287 -0.037 0.000 0.930 139 K CB -0.464 31.987 32.500 -0.080 0.000 0.716 139 K HN 0.416 nan 8.250 nan 0.000 0.444 140 H N -1.662 117.374 119.070 -0.057 0.000 2.539 140 H HA 0.275 4.831 4.556 0.000 0.000 0.267 140 H C 1.337 176.634 175.328 -0.053 0.000 0.982 140 H CA 0.548 56.539 56.048 -0.095 0.000 1.146 140 H CB 0.306 29.947 29.762 -0.203 0.000 1.382 140 H HN 0.473 nan 8.280 nan 0.000 0.577 141 G N 0.818 109.672 108.800 0.091 0.000 2.176 141 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 141 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 141 G C 0.690 175.656 174.900 0.109 0.000 1.024 141 G CA 0.686 45.837 45.100 0.084 0.000 0.755 141 G HN 0.616 nan 8.290 nan 0.000 0.507 142 V N -3.756 116.256 119.914 0.164 0.000 3.111 142 V HA 0.526 4.647 4.120 0.000 0.000 0.343 142 V C 0.419 176.736 176.094 0.371 0.000 1.417 142 V CA -0.679 61.734 62.300 0.188 0.000 1.142 142 V CB -0.294 31.575 31.823 0.077 0.000 1.114 142 V HN 0.674 nan 8.190 nan 0.000 0.520 143 Y N 3.163 123.598 120.300 0.225 0.000 2.537 143 Y HA 0.538 5.088 4.550 0.000 0.000 0.339 143 Y C 0.142 176.104 175.900 0.103 0.000 1.066 143 Y CA -0.760 57.473 58.100 0.222 0.000 1.357 143 Y CB 0.525 39.085 38.460 0.167 0.000 1.175 143 Y HN 0.461 nan 8.280 nan 0.000 0.525 144 N N 9.119 127.673 118.700 -0.244 0.000 2.564 144 N HA 0.310 5.050 4.740 0.000 0.000 0.248 144 N C -2.318 172.815 175.510 -0.630 0.000 0.986 144 N CA -2.469 50.343 53.050 -0.397 0.000 0.921 144 N CB 1.609 40.005 38.487 -0.151 0.000 1.136 144 N HN 0.352 nan 8.380 nan 0.000 0.509 145 P HA -0.017 nan 4.420 nan 0.000 0.230 145 P C 0.235 177.307 177.300 -0.380 0.000 1.158 145 P CA 0.648 63.367 63.100 -0.635 0.000 0.769 145 P CB 0.494 31.895 31.700 -0.498 0.000 0.807 146 N N 0.230 118.742 118.700 -0.313 0.000 2.521 146 N HA -0.025 4.715 4.740 0.000 0.000 0.188 146 N C 1.009 176.359 175.510 -0.267 0.000 1.146 146 N CA 0.710 53.627 53.050 -0.223 0.000 0.893 146 N CB -0.081 38.339 38.487 -0.112 0.000 0.975 146 N HN 0.346 nan 8.380 nan 0.000 0.451 147 K N -0.271 119.913 120.400 -0.360 0.000 2.501 147 K HA 0.332 4.652 4.320 0.000 0.000 0.204 147 K C -0.303 176.040 176.600 -0.430 0.000 1.067 147 K CA -0.000 56.130 56.287 -0.261 0.000 1.060 147 K CB 1.459 33.914 32.500 -0.074 0.000 0.873 147 K HN 0.011 nan 8.250 nan 0.000 0.540 148 I N 1.380 121.530 120.570 -0.701 0.000 2.389 148 I HA 0.355 4.525 4.170 0.000 0.000 0.288 148 I C -1.111 174.656 176.117 -0.584 0.000 0.999 148 I CA -0.839 60.187 61.300 -0.457 0.000 1.129 148 I CB 1.033 38.877 38.000 -0.260 0.000 1.288 148 I HN -0.148 nan 8.210 nan 0.000 0.444 149 F N 3.645 123.631 119.950 0.060 0.000 2.507 149 F HA 0.494 5.021 4.527 0.000 0.000 0.328 149 F C 0.729 176.533 175.800 0.006 0.000 1.136 149 F CA -0.855 57.194 58.000 0.081 0.000 0.930 149 F CB 1.966 41.103 39.000 0.228 0.000 1.166 149 F HN 0.386 nan 8.300 nan 0.000 0.436 150 G N 2.585 111.500 108.800 0.191 0.000 2.365 150 G HA2 0.437 4.397 3.960 0.000 0.000 0.293 150 G HA3 0.437 4.397 3.960 0.000 0.000 0.293 150 G C -0.578 174.272 174.900 -0.084 0.000 1.128 150 G CA -0.432 44.737 45.100 0.116 0.000 0.971 150 G HN 0.473 nan 8.290 nan 0.000 0.422 151 V N 3.515 123.287 119.914 -0.236 0.000 2.397 151 V HA 0.114 4.234 4.120 0.000 0.000 0.262 151 V C 1.489 177.330 176.094 -0.423 0.000 1.047 151 V CA 0.671 62.688 62.300 -0.472 0.000 1.003 151 V CB 0.348 31.922 31.823 -0.415 0.000 1.037 151 V HN 0.926 nan 8.190 nan 0.000 0.480 152 T N -0.700 113.624 114.554 -0.384 0.000 3.069 152 T HA -0.035 4.316 4.350 0.000 0.000 0.252 152 T C 1.533 176.098 174.700 -0.224 0.000 1.053 152 T CA 0.387 62.300 62.100 -0.312 0.000 0.964 152 T CB 0.012 68.794 68.868 -0.145 0.000 1.005 152 T HN 0.538 nan 8.240 nan 0.000 0.532 153 T N 2.617 117.021 114.554 -0.250 0.000 2.778 153 T HA -0.076 4.274 4.350 0.000 0.000 0.269 153 T C 1.626 176.288 174.700 -0.064 0.000 1.050 153 T CA 1.147 63.175 62.100 -0.119 0.000 1.137 153 T CB -0.476 68.337 68.868 -0.093 0.000 0.860 153 T HN 0.254 nan 8.240 nan 0.000 0.468 154 L N 1.735 122.902 121.223 -0.093 0.000 2.127 154 L HA -0.105 4.235 4.340 0.000 0.000 0.211 154 L C 1.735 178.589 176.870 -0.027 0.000 1.089 154 L CA 1.754 56.571 54.840 -0.038 0.000 0.757 154 L CB -0.708 41.328 42.059 -0.037 0.000 0.899 154 L HN 0.111 nan 8.230 nan 0.000 0.434 155 D N -0.550 119.843 120.400 -0.012 0.000 2.144 155 D HA -0.167 4.473 4.640 0.000 0.000 0.199 155 D C 2.209 178.492 176.300 -0.028 0.000 0.984 155 D CA 1.483 55.489 54.000 0.010 0.000 0.834 155 D CB -0.018 40.818 40.800 0.061 0.000 0.955 155 D HN 0.355 nan 8.370 nan 0.000 0.465 156 I N 0.379 120.938 120.570 -0.018 0.000 2.286 156 I HA -0.174 3.996 4.170 0.000 0.000 0.245 156 I C 2.494 178.594 176.117 -0.027 0.000 1.104 156 I CA 0.526 61.822 61.300 -0.006 0.000 1.397 156 I CB -0.363 37.650 38.000 0.021 0.000 1.072 156 I HN -0.149 nan 8.210 nan 0.000 0.417 157 V N 0.432 120.333 119.914 -0.022 0.000 2.295 157 V HA -0.287 3.833 4.120 0.000 0.000 0.246 157 V C 2.646 178.633 176.094 -0.179 0.000 1.049 157 V CA 1.834 64.118 62.300 -0.027 0.000 1.024 157 V CB -0.706 31.159 31.823 0.070 0.000 0.648 157 V HN 0.331 nan 8.190 nan 0.000 0.447 158 R N 0.090 120.430 120.500 -0.268 0.000 2.094 158 R HA -0.196 4.144 4.340 0.000 0.000 0.239 158 R C 2.461 178.314 176.300 -0.744 0.000 1.137 158 R CA 1.742 57.461 56.100 -0.635 0.000 0.943 158 R CB -0.755 29.247 30.300 -0.497 0.000 0.850 158 R HN 0.544 nan 8.270 nan 0.000 0.433 159 A N 1.543 124.174 122.820 -0.314 0.000 1.883 159 A HA -0.230 4.090 4.320 0.000 0.000 0.217 159 A C 1.770 179.315 177.584 -0.065 0.000 1.186 159 A CA 1.845 53.812 52.037 -0.118 0.000 0.624 159 A CB -0.596 18.398 19.000 -0.010 0.000 0.822 159 A HN 0.296 nan 8.150 nan 0.000 0.444 160 N N -0.241 118.418 118.700 -0.069 0.000 2.084 160 N HA -0.113 4.627 4.740 0.000 0.000 0.190 160 N C 1.778 177.278 175.510 -0.018 0.000 1.030 160 N CA 2.003 55.046 53.050 -0.012 0.000 0.849 160 N CB -1.069 37.417 38.487 -0.003 0.000 1.012 160 N HN 0.500 nan 8.380 nan 0.000 0.423 161 T N 1.427 115.912 114.554 -0.114 0.000 2.684 161 T HA -0.068 4.282 4.350 0.000 0.000 0.267 161 T C 1.595 176.366 174.700 0.120 0.000 1.036 161 T CA 0.929 62.992 62.100 -0.062 0.000 1.148 161 T CB -0.270 68.493 68.868 -0.174 0.000 0.863 161 T HN 0.082 nan 8.240 nan 0.000 0.436 162 F N 1.018 120.979 119.950 0.019 0.000 2.113 162 F HA 0.008 4.535 4.527 0.000 0.000 0.297 162 F C 2.565 178.389 175.800 0.040 0.000 1.103 162 F CA -0.407 57.600 58.000 0.011 0.000 1.248 162 F CB -1.583 37.409 39.000 -0.014 0.000 0.999 162 F HN -0.026 nan 8.300 nan 0.000 0.475 163 V N 0.491 120.559 119.914 0.257 0.000 2.287 163 V HA -0.333 3.787 4.120 0.000 0.000 0.248 163 V C 2.707 178.947 176.094 0.245 0.000 1.053 163 V CA 1.924 64.394 62.300 0.283 0.000 1.027 163 V CB -1.504 30.479 31.823 0.266 0.000 0.646 163 V HN 0.345 nan 8.190 nan 0.000 0.447 164 A N -0.624 122.294 122.820 0.162 0.000 1.883 164 A HA -0.301 4.019 4.320 0.000 0.000 0.217 164 A C 2.186 179.841 177.584 0.118 0.000 1.186 164 A CA 2.215 54.321 52.037 0.115 0.000 0.624 164 A CB -0.561 18.485 19.000 0.077 0.000 0.822 164 A HN 0.637 nan 8.150 nan 0.000 0.444 165 E N -0.441 119.841 120.200 0.136 0.000 2.051 165 E HA -0.142 4.208 4.350 0.000 0.000 0.192 165 E C 1.966 178.633 176.600 0.112 0.000 0.991 165 E CA 1.211 57.679 56.400 0.112 0.000 0.799 165 E CB -0.252 29.521 29.700 0.121 0.000 0.748 165 E HN 0.634 nan 8.360 nan 0.000 0.449 166 L N 0.473 121.790 121.223 0.157 0.000 2.141 166 L HA -0.145 4.195 4.340 0.000 0.000 0.209 166 L C 2.109 179.095 176.870 0.194 0.000 1.094 166 L CA 0.890 55.845 54.840 0.190 0.000 0.763 166 L CB -0.074 42.152 42.059 0.277 0.000 0.908 166 L HN -0.044 nan 8.230 nan 0.000 0.437 167 K N -0.214 120.288 120.400 0.170 0.000 2.358 167 K HA 0.211 4.531 4.320 0.000 0.000 0.197 167 K C 0.930 177.555 176.600 0.042 0.000 1.025 167 K CA 0.707 57.038 56.287 0.073 0.000 1.104 167 K CB 0.767 33.278 32.500 0.017 0.000 0.855 167 K HN 0.270 nan 8.250 nan 0.000 0.531 168 G N 2.147 110.981 108.800 0.056 0.000 2.225 168 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 168 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 168 G C -0.128 174.790 174.900 0.030 0.000 1.060 168 G CA 0.118 45.241 45.100 0.037 0.000 0.833 168 G HN 0.171 nan 8.290 nan 0.000 0.498 169 L N -0.584 120.662 121.223 0.039 0.000 2.322 169 L HA 0.588 4.928 4.340 0.000 0.000 0.269 169 L C 0.200 177.090 176.870 0.032 0.000 1.012 169 L CA -1.283 53.576 54.840 0.032 0.000 0.815 169 L CB 1.269 43.349 42.059 0.035 0.000 1.295 169 L HN 0.123 nan 8.230 nan 0.000 0.438 170 D N 2.374 122.790 120.400 0.026 0.000 2.343 170 D HA 0.107 4.747 4.640 0.000 0.000 0.255 170 D C -1.631 174.685 176.300 0.027 0.000 1.187 170 D CA -1.890 52.125 54.000 0.024 0.000 0.875 170 D CB 1.472 42.284 40.800 0.020 0.000 1.136 170 D HN 0.199 nan 8.370 nan 0.000 0.469 171 P HA -0.086 nan 4.420 nan 0.000 0.222 171 P C 0.928 178.244 177.300 0.027 0.000 1.147 171 P CA 0.586 63.700 63.100 0.024 0.000 0.790 171 P CB 0.120 31.823 31.700 0.006 0.000 0.780 172 A N 0.357 123.194 122.820 0.028 0.000 2.125 172 A HA -0.105 4.215 4.320 0.000 0.000 0.219 172 A C 2.036 179.644 177.584 0.040 0.000 1.156 172 A CA 1.053 53.114 52.037 0.040 0.000 0.671 172 A CB -0.638 18.385 19.000 0.038 0.000 0.794 172 A HN 0.053 nan 8.150 nan 0.000 0.459 173 R N -0.732 119.788 120.500 0.034 0.000 2.546 173 R HA 0.277 4.617 4.340 0.000 0.000 0.320 173 R C -0.840 175.481 176.300 0.035 0.000 1.021 173 R CA 0.126 56.245 56.100 0.032 0.000 1.088 173 R CB 0.409 30.724 30.300 0.025 0.000 1.278 173 R HN 0.280 nan 8.270 nan 0.000 0.557 174 V N 1.933 121.871 119.914 0.041 0.000 2.459 174 V HA 0.306 4.426 4.120 0.000 0.000 0.295 174 V C -0.060 176.064 176.094 0.050 0.000 1.029 174 V CA -0.940 61.388 62.300 0.047 0.000 0.874 174 V CB 2.188 34.045 31.823 0.055 0.000 0.985 174 V HN 0.183 nan 8.190 nan 0.000 0.438 175 N N 3.934 122.665 118.700 0.053 0.000 2.540 175 N HA 0.394 5.134 4.740 0.000 0.000 0.275 175 N C -1.666 173.881 175.510 0.062 0.000 1.053 175 N CA -0.239 52.844 53.050 0.055 0.000 0.876 175 N CB 2.114 40.632 38.487 0.051 0.000 1.284 175 N HN 0.394 nan 8.380 nan 0.000 0.518 176 V N 4.729 124.680 119.914 0.063 0.000 2.350 176 V HA 0.398 4.518 4.120 0.000 0.000 0.276 176 V C -2.095 174.039 176.094 0.067 0.000 1.028 176 V CA -1.693 60.651 62.300 0.073 0.000 0.860 176 V CB 1.151 33.020 31.823 0.077 0.000 0.990 176 V HN 0.592 nan 8.190 nan 0.000 0.453 177 P HA 0.219 nan 4.420 nan 0.000 0.271 177 P C -0.794 176.549 177.300 0.072 0.000 1.220 177 P CA 0.047 63.192 63.100 0.074 0.000 0.768 177 P CB 0.749 32.498 31.700 0.081 0.000 0.848 178 V N 4.947 124.897 119.914 0.061 0.000 2.487 178 V HA 0.520 4.640 4.120 0.000 0.000 0.298 178 V C 0.442 176.558 176.094 0.036 0.000 1.028 178 V CA -0.607 61.721 62.300 0.047 0.000 0.860 178 V CB 1.363 33.205 31.823 0.033 0.000 0.991 178 V HN 0.460 nan 8.190 nan 0.000 0.427 179 I N 1.435 122.016 120.570 0.020 0.000 3.170 179 I HA 1.074 5.244 4.170 0.000 0.000 0.312 179 I C 0.680 176.666 176.117 -0.218 0.000 1.085 179 I CA -0.001 61.280 61.300 -0.031 0.000 0.999 179 I CB 2.220 40.291 38.000 0.118 0.000 1.233 179 I HN 0.892 nan 8.210 nan 0.000 0.467 180 G N 1.700 110.088 108.800 -0.686 0.000 3.035 180 G HA2 0.168 4.128 3.960 0.000 0.000 0.242 180 G HA3 0.168 4.128 3.960 0.000 0.000 0.242 180 G C -0.020 174.579 174.900 -0.501 0.000 1.524 180 G CA -0.104 44.400 45.100 -0.994 0.000 1.038 180 G HN 1.519 nan 8.290 nan 0.000 0.561 181 G N -1.712 106.945 108.800 -0.239 0.000 3.086 181 G HA2 0.588 4.548 3.960 0.000 0.000 0.282 181 G HA3 0.588 4.548 3.960 0.000 0.000 0.282 181 G C -1.122 173.670 174.900 -0.180 0.000 1.343 181 G CA 0.477 45.434 45.100 -0.239 0.000 0.895 181 G HN 1.346 nan 8.290 nan 0.000 0.557 182 H N -0.672 118.175 119.070 -0.371 0.000 2.340 182 H HA 0.691 5.247 4.556 0.000 0.000 0.233 182 H C -0.356 174.854 175.328 -0.196 0.000 1.435 182 H CA 0.088 55.985 56.048 -0.250 0.000 1.389 182 H CB 0.044 29.649 29.762 -0.261 0.000 1.491 182 H HN 0.746 nan 8.280 nan 0.000 0.518 183 A N 1.916 124.532 122.820 -0.340 0.000 2.521 183 A HA 0.527 4.847 4.320 0.000 0.000 0.298 183 A C 0.906 178.377 177.584 -0.188 0.000 1.044 183 A CA -0.148 51.718 52.037 -0.284 0.000 0.911 183 A CB -0.045 18.837 19.000 -0.196 0.000 1.376 183 A HN 1.066 nan 8.150 nan 0.000 0.392 184 G N 3.237 111.935 108.800 -0.170 0.000 2.660 184 G HA2 -0.397 3.563 3.960 0.000 0.000 0.321 184 G HA3 -0.397 3.563 3.960 0.000 0.000 0.321 184 G C 1.173 176.020 174.900 -0.088 0.000 1.246 184 G CA 1.482 46.519 45.100 -0.106 0.000 1.000 184 G HN 2.010 nan 8.290 nan 0.000 0.550 185 K N 0.586 120.944 120.400 -0.070 0.000 2.504 185 K HA 0.086 4.406 4.320 0.000 0.000 0.195 185 K C 2.161 178.725 176.600 -0.060 0.000 1.036 185 K CA 2.033 58.284 56.287 -0.059 0.000 0.984 185 K CB -0.294 32.176 32.500 -0.050 0.000 0.788 185 K HN 0.745 nan 8.250 nan 0.000 0.488 186 T N -0.752 113.758 114.554 -0.074 0.000 3.085 186 T HA 0.123 4.473 4.350 0.000 0.000 0.263 186 T C 0.877 175.518 174.700 -0.098 0.000 1.127 186 T CA -0.117 61.937 62.100 -0.077 0.000 1.103 186 T CB -0.435 68.380 68.868 -0.088 0.000 0.921 186 T HN 0.159 nan 8.240 nan 0.000 0.510 187 I N 2.185 122.701 120.570 -0.090 0.000 2.363 187 I HA 0.324 4.494 4.170 0.000 0.000 0.292 187 I C -0.343 175.751 176.117 -0.037 0.000 1.075 187 I CA -0.365 60.896 61.300 -0.065 0.000 1.333 187 I CB 0.500 38.465 38.000 -0.057 0.000 1.415 187 I HN 0.187 nan 8.210 nan 0.000 0.502 188 I N 9.145 129.698 120.570 -0.028 0.000 2.502 188 I HA 0.279 4.449 4.170 0.000 0.000 0.276 188 I C -2.369 173.770 176.117 0.035 0.000 1.057 188 I CA -1.953 59.346 61.300 -0.001 0.000 1.163 188 I CB 1.139 39.141 38.000 0.004 0.000 1.288 188 I HN 0.278 nan 8.210 nan 0.000 0.479 189 P HA 0.165 nan 4.420 nan 0.000 0.276 189 P C -0.319 177.048 177.300 0.112 0.000 1.264 189 P CA -0.081 63.069 63.100 0.083 0.000 0.769 189 P CB 0.716 32.471 31.700 0.091 0.000 0.840 190 L N 5.093 126.380 121.223 0.108 0.000 2.399 190 L HA 0.140 4.480 4.340 0.000 0.000 0.257 190 L C 1.637 178.585 176.870 0.131 0.000 1.236 190 L CA -0.556 54.357 54.840 0.123 0.000 1.144 190 L CB -0.211 41.913 42.059 0.109 0.000 1.379 190 L HN 0.306 nan 8.230 nan 0.000 0.414 191 I N 0.371 121.036 120.570 0.158 0.000 2.335 191 I HA -0.248 3.922 4.170 0.000 0.000 0.251 191 I C 2.623 178.833 176.117 0.155 0.000 1.129 191 I CA 1.518 62.923 61.300 0.176 0.000 1.402 191 I CB -0.975 37.155 38.000 0.216 0.000 1.069 191 I HN 0.630 nan 8.210 nan 0.000 0.424 192 S N 0.465 116.249 115.700 0.141 0.000 2.469 192 S HA -0.172 4.298 4.470 0.000 0.000 0.238 192 S C 1.593 176.245 174.600 0.087 0.000 0.998 192 S CA 0.765 59.031 58.200 0.109 0.000 0.957 192 S CB -0.352 62.913 63.200 0.110 0.000 0.764 192 S HN 0.611 nan 8.310 nan 0.000 0.514 193 Q N -0.127 119.728 119.800 0.091 0.000 2.219 193 Q HA 0.289 4.629 4.340 0.000 0.000 0.209 193 Q C 0.211 176.254 176.000 0.073 0.000 0.854 193 Q CA -0.414 55.434 55.803 0.076 0.000 0.960 193 Q CB 0.473 29.258 28.738 0.077 0.000 1.116 193 Q HN 0.637 nan 8.270 nan 0.000 0.500 194 C N 2.689 122.039 119.300 0.083 0.000 2.657 194 C HA 0.179 4.639 4.460 0.000 0.000 0.420 194 C C 1.012 176.036 174.990 0.056 0.000 1.323 194 C CA 0.212 59.278 59.018 0.080 0.000 1.894 194 C CB -0.186 27.618 27.740 0.107 0.000 2.681 194 C HN 0.446 nan 8.230 nan 0.000 0.613 195 T N 5.618 120.202 114.554 0.051 0.000 2.792 195 T HA 0.642 4.992 4.350 0.000 0.000 0.280 195 T C -2.530 172.191 174.700 0.036 0.000 0.990 195 T CA -1.393 60.729 62.100 0.037 0.000 0.960 195 T CB 1.584 70.472 68.868 0.034 0.000 0.939 195 T HN 0.676 nan 8.240 nan 0.000 0.439 196 P HA 0.224 nan 4.420 nan 0.000 0.274 196 P C -0.381 176.922 177.300 0.005 0.000 1.246 196 P CA -0.699 62.408 63.100 0.011 0.000 0.795 196 P CB 0.783 32.483 31.700 -0.000 0.000 1.006 197 K N 0.936 121.333 120.400 -0.004 0.000 2.416 197 K HA 0.234 4.554 4.320 0.000 0.000 0.283 197 K C -0.440 176.128 176.600 -0.054 0.000 1.037 197 K CA -0.263 56.018 56.287 -0.011 0.000 0.995 197 K CB -0.080 32.414 32.500 -0.009 0.000 0.938 197 K HN 0.325 nan 8.250 nan 0.000 0.475 198 V N 0.897 120.764 119.914 -0.078 0.000 2.656 198 V HA 0.450 4.570 4.120 0.000 0.000 0.307 198 V C -1.027 174.905 176.094 -0.270 0.000 1.051 198 V CA -1.046 61.116 62.300 -0.230 0.000 0.893 198 V CB 1.891 33.536 31.823 -0.296 0.000 0.999 198 V HN 0.635 nan 8.190 nan 0.000 0.426 199 D N 4.124 124.312 120.400 -0.353 0.000 2.381 199 D HA 0.593 5.233 4.640 0.000 0.000 0.235 199 D C -1.073 175.022 176.300 -0.342 0.000 1.068 199 D CA 0.227 54.091 54.000 -0.226 0.000 0.832 199 D CB 1.725 42.448 40.800 -0.128 0.000 1.101 199 D HN 0.491 nan 8.370 nan 0.000 0.515 200 F N 2.535 122.472 119.950 -0.023 0.000 2.480 200 F HA 0.374 4.901 4.527 0.000 0.000 0.329 200 F C -1.576 174.193 175.800 -0.051 0.000 1.091 200 F CA -1.956 56.025 58.000 -0.032 0.000 0.972 200 F CB 1.216 40.195 39.000 -0.035 0.000 1.150 200 F HN 0.057 nan 8.300 nan 0.000 0.467 201 P HA 0.043 nan 4.420 nan 0.000 0.272 201 P C 0.339 177.651 177.300 0.020 0.000 1.230 201 P CA -0.286 62.850 63.100 0.060 0.000 0.788 201 P CB 0.810 32.537 31.700 0.044 0.000 0.949 202 Q N 1.124 120.903 119.800 -0.036 0.000 2.077 202 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 202 Q C 1.349 177.286 176.000 -0.106 0.000 0.989 202 Q CA 2.415 58.154 55.803 -0.107 0.000 0.853 202 Q CB -0.243 28.439 28.738 -0.093 0.000 0.907 202 Q HN 0.551 nan 8.270 nan 0.000 0.418 203 D N -0.274 120.092 120.400 -0.056 0.000 2.117 203 D HA -0.235 4.406 4.640 0.000 0.000 0.197 203 D C 1.701 177.960 176.300 -0.068 0.000 0.987 203 D CA 1.595 55.564 54.000 -0.051 0.000 0.829 203 D CB -0.605 40.178 40.800 -0.029 0.000 0.961 203 D HN 0.470 nan 8.370 nan 0.000 0.460 204 Q N -0.589 119.176 119.800 -0.058 0.000 2.119 204 Q HA -0.033 4.307 4.340 0.000 0.000 0.201 204 Q C 2.277 178.137 176.000 -0.233 0.000 0.972 204 Q CA 0.695 56.434 55.803 -0.107 0.000 0.847 204 Q CB -0.166 28.559 28.738 -0.021 0.000 0.903 204 Q HN 0.245 nan 8.270 nan 0.000 0.433 205 L N 0.950 122.050 121.223 -0.206 0.000 2.046 205 L HA -0.177 4.163 4.340 0.000 0.000 0.208 205 L C 2.471 179.222 176.870 -0.198 0.000 1.077 205 L CA 2.436 57.119 54.840 -0.262 0.000 0.747 205 L CB -0.929 41.000 42.059 -0.217 0.000 0.896 205 L HN 0.340 nan 8.230 nan 0.000 0.432 206 T N -3.129 111.324 114.554 -0.168 0.000 2.821 206 T HA -0.062 4.288 4.350 0.000 0.000 0.267 206 T C 1.901 176.606 174.700 0.009 0.000 1.046 206 T CA 0.991 63.083 62.100 -0.013 0.000 1.139 206 T CB -0.865 68.008 68.868 0.008 0.000 0.871 206 T HN 0.353 nan 8.240 nan 0.000 0.454 207 A N 1.749 124.535 122.820 -0.058 0.000 1.873 207 A HA 0.156 4.476 4.320 0.000 0.000 0.215 207 A C 2.340 179.867 177.584 -0.095 0.000 1.186 207 A CA 1.532 53.526 52.037 -0.071 0.000 0.616 207 A CB -1.000 17.945 19.000 -0.091 0.000 0.823 207 A HN 0.472 nan 8.150 nan 0.000 0.442 208 L N 0.004 121.136 121.223 -0.152 0.000 2.012 208 L HA -0.154 4.186 4.340 0.000 0.000 0.210 208 L C 2.411 179.264 176.870 -0.029 0.000 1.073 208 L CA 2.920 57.669 54.840 -0.152 0.000 0.748 208 L CB -1.195 40.674 42.059 -0.317 0.000 0.891 208 L HN 0.381 nan 8.230 nan 0.000 0.431 209 T N -0.399 114.162 114.554 0.013 0.000 2.674 209 T HA -0.123 4.227 4.350 0.000 0.000 0.265 209 T C 1.721 176.462 174.700 0.068 0.000 1.039 209 T CA 1.391 63.547 62.100 0.095 0.000 1.150 209 T CB -1.063 67.940 68.868 0.224 0.000 0.864 209 T HN 0.610 nan 8.240 nan 0.000 0.427 210 G N 1.274 110.103 108.800 0.047 0.000 2.476 210 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 210 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 210 G C 1.564 176.469 174.900 0.008 0.000 1.164 210 G CA 1.060 46.171 45.100 0.019 0.000 0.768 210 G HN 0.431 nan 8.290 nan 0.000 0.560 211 R N 0.008 120.497 120.500 -0.018 0.000 2.091 211 R HA -0.021 4.319 4.340 0.000 0.000 0.238 211 R C 2.596 178.970 176.300 0.122 0.000 1.136 211 R CA 1.385 57.458 56.100 -0.045 0.000 0.959 211 R CB -0.330 29.828 30.300 -0.236 0.000 0.856 211 R HN 0.460 nan 8.270 nan 0.000 0.437 212 I N 0.549 121.240 120.570 0.201 0.000 2.252 212 I HA -0.286 3.884 4.170 0.000 0.000 0.245 212 I C 2.423 178.614 176.117 0.123 0.000 1.102 212 I CA 1.396 62.850 61.300 0.257 0.000 1.385 212 I CB -0.230 37.877 38.000 0.179 0.000 1.064 212 I HN 0.314 nan 8.210 nan 0.000 0.414 213 Q N 0.268 120.105 119.800 0.063 0.000 2.124 213 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 213 Q C 1.626 177.619 176.000 -0.011 0.000 0.977 213 Q CA 1.094 56.900 55.803 0.005 0.000 0.850 213 Q CB 0.031 28.763 28.738 -0.010 0.000 0.901 213 Q HN 0.398 nan 8.270 nan 0.000 0.429 214 E N -0.158 120.048 120.200 0.011 0.000 2.479 214 E HA 0.084 4.434 4.350 0.000 0.000 0.193 214 E C 1.532 178.145 176.600 0.022 0.000 1.049 214 E CA 0.384 56.782 56.400 -0.003 0.000 0.870 214 E CB 0.207 29.900 29.700 -0.012 0.000 0.944 214 E HN 0.294 nan 8.360 nan 0.000 0.492 215 A N 1.212 124.078 122.820 0.076 0.000 1.892 215 A HA -0.143 4.177 4.320 0.000 0.000 0.218 215 A C 2.411 180.041 177.584 0.077 0.000 1.188 215 A CA 1.988 54.105 52.037 0.134 0.000 0.631 215 A CB -1.126 18.021 19.000 0.245 0.000 0.822 215 A HN 0.343 nan 8.150 nan 0.000 0.447 216 G N -1.249 107.574 108.800 0.039 0.000 2.440 216 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 216 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 216 G C 1.570 176.473 174.900 0.004 0.000 1.154 216 G CA 1.706 46.817 45.100 0.018 0.000 0.767 216 G HN 0.454 nan 8.290 nan 0.000 0.552 217 T N 0.806 115.353 114.554 -0.011 0.000 2.821 217 T HA -0.024 4.326 4.350 0.000 0.000 0.267 217 T C 2.218 176.915 174.700 -0.004 0.000 1.046 217 T CA 1.214 63.305 62.100 -0.014 0.000 1.139 217 T CB -0.074 68.778 68.868 -0.026 0.000 0.871 217 T HN 0.186 nan 8.240 nan 0.000 0.454 218 E N 0.837 121.039 120.200 0.005 0.000 2.110 218 E HA -0.056 4.294 4.350 0.000 0.000 0.193 218 E C 2.460 179.068 176.600 0.013 0.000 0.988 218 E CA 0.652 57.055 56.400 0.006 0.000 0.804 218 E CB -0.451 29.253 29.700 0.006 0.000 0.745 218 E HN 0.326 nan 8.360 nan 0.000 0.458 219 V N 0.875 120.804 119.914 0.025 0.000 2.358 219 V HA -0.197 3.923 4.120 0.000 0.000 0.246 219 V C 2.589 178.691 176.094 0.013 0.000 1.047 219 V CA 1.125 63.440 62.300 0.025 0.000 1.035 219 V CB -0.528 31.316 31.823 0.035 0.000 0.658 219 V HN 0.048 nan 8.190 nan 0.000 0.452 220 V N 0.333 120.253 119.914 0.009 0.000 2.282 220 V HA -0.371 3.749 4.120 0.000 0.000 0.249 220 V C 2.469 178.563 176.094 0.000 0.000 1.057 220 V CA 2.632 64.934 62.300 0.003 0.000 1.032 220 V CB -0.748 31.074 31.823 -0.002 0.000 0.645 220 V HN 0.591 nan 8.190 nan 0.000 0.447 221 K N 0.193 120.592 120.400 -0.001 0.000 2.057 221 K HA -0.189 4.131 4.320 0.000 0.000 0.207 221 K C 2.182 178.780 176.600 -0.002 0.000 1.049 221 K CA 1.646 57.931 56.287 -0.004 0.000 0.931 221 K CB -0.334 32.162 32.500 -0.007 0.000 0.714 221 K HN 0.429 nan 8.250 nan 0.000 0.440 222 A N 1.455 124.276 122.820 0.001 0.000 1.933 222 A HA -0.138 4.182 4.320 0.000 0.000 0.218 222 A C 1.784 179.369 177.584 0.002 0.000 1.175 222 A CA 1.488 53.526 52.037 0.001 0.000 0.628 222 A CB -0.264 18.739 19.000 0.005 0.000 0.814 222 A HN 0.315 nan 8.150 nan 0.000 0.444 223 K N -1.117 119.285 120.400 0.003 0.000 2.486 223 K HA 0.281 4.601 4.320 0.000 0.000 0.194 223 K C 0.759 177.359 176.600 -0.000 0.000 1.033 223 K CA 0.515 56.803 56.287 0.002 0.000 1.004 223 K CB -0.211 32.291 32.500 0.003 0.000 0.798 223 K HN 0.644 nan 8.250 nan 0.000 0.495 224 A N 0.744 123.563 122.820 -0.001 0.000 2.745 224 A HA -0.197 4.123 4.320 0.000 0.000 0.296 224 A C 1.029 178.612 177.584 -0.002 0.000 1.500 224 A CA 1.031 53.066 52.037 -0.002 0.000 0.766 224 A CB -2.280 16.718 19.000 -0.003 0.000 1.030 224 A HN 0.651 nan 8.150 nan 0.000 0.489 225 G N -2.917 105.882 108.800 -0.002 0.000 2.194 225 G HA2 0.172 4.132 3.960 0.000 0.000 0.236 225 G HA3 0.172 4.132 3.960 0.000 0.000 0.236 225 G C 1.003 175.902 174.900 -0.002 0.000 0.987 225 G CA 1.047 46.146 45.100 -0.002 0.000 0.635 225 G HN 2.380 nan 8.290 nan 0.000 0.520 226 A N 0.331 123.150 122.820 -0.002 0.000 2.579 226 A HA 0.711 5.031 4.320 0.000 0.000 0.273 226 A C 1.806 179.389 177.584 -0.001 0.000 1.363 226 A CA 1.509 53.545 52.037 -0.002 0.000 0.953 226 A CB -0.788 18.210 19.000 -0.003 0.000 1.034 226 A HN 2.536 nan 8.150 nan 0.000 0.536 227 G N -0.635 108.164 108.800 -0.000 0.000 2.500 227 G HA2 0.180 4.140 3.960 0.000 0.000 0.209 227 G HA3 0.180 4.140 3.960 0.000 0.000 0.209 227 G C 0.022 174.924 174.900 0.003 0.000 1.283 227 G CA -0.062 45.038 45.100 0.001 0.000 0.960 227 G HN 1.646 nan 8.290 nan 0.000 0.528 228 S N -0.912 114.791 115.700 0.006 0.000 2.874 228 S HA 0.906 5.376 4.470 0.000 0.000 0.318 228 S C 0.509 175.118 174.600 0.014 0.000 1.109 228 S CA 0.520 58.727 58.200 0.010 0.000 0.878 228 S CB 1.200 64.407 63.200 0.012 0.000 1.307 228 S HN 2.518 nan 8.310 nan 0.000 0.592 229 A N 0.978 123.810 122.820 0.021 0.000 2.548 229 A HA 0.469 4.789 4.320 0.000 0.000 0.247 229 A C 1.106 178.700 177.584 0.018 0.000 1.067 229 A CA 0.449 52.500 52.037 0.023 0.000 0.757 229 A CB -0.814 18.205 19.000 0.031 0.000 0.996 229 A HN 1.100 nan 8.150 nan 0.000 0.504 230 T N 0.562 115.126 114.554 0.017 0.000 3.174 230 T HA 0.118 4.468 4.350 0.000 0.000 0.252 230 T C 1.629 176.343 174.700 0.023 0.000 0.984 230 T CA 0.590 62.699 62.100 0.015 0.000 1.113 230 T CB -0.552 68.322 68.868 0.010 0.000 1.088 230 T HN 0.307 nan 8.240 nan 0.000 0.442 231 L N 2.512 123.752 121.223 0.028 0.000 2.044 231 L HA 0.015 4.355 4.340 0.000 0.000 0.205 231 L C 3.171 180.081 176.870 0.066 0.000 1.075 231 L CA 1.641 56.505 54.840 0.040 0.000 0.747 231 L CB -0.840 41.237 42.059 0.030 0.000 0.903 231 L HN 0.463 nan 8.230 nan 0.000 0.435 232 S N -0.354 115.377 115.700 0.051 0.000 2.383 232 S HA -0.224 4.246 4.470 0.000 0.000 0.227 232 S C 1.953 176.613 174.600 0.100 0.000 1.026 232 S CA 1.180 59.422 58.200 0.069 0.000 0.981 232 S CB -0.446 62.768 63.200 0.022 0.000 0.818 232 S HN 0.263 nan 8.310 nan 0.000 0.472 233 M N 2.860 122.490 119.600 0.050 0.000 2.132 233 M HA 0.213 4.693 4.480 0.000 0.000 0.263 233 M C 2.203 178.511 176.300 0.012 0.000 1.065 233 M CA 1.279 56.590 55.300 0.018 0.000 1.122 233 M CB -1.193 31.404 32.600 -0.005 0.000 1.365 233 M HN 0.379 nan 8.290 nan 0.000 0.411 234 A N -0.788 122.049 122.820 0.028 0.000 1.883 234 A HA -0.252 4.068 4.320 0.000 0.000 0.217 234 A C 2.184 179.772 177.584 0.007 0.000 1.186 234 A CA 2.086 54.131 52.037 0.013 0.000 0.624 234 A CB -1.557 17.462 19.000 0.033 0.000 0.822 234 A HN 0.706 nan 8.150 nan 0.000 0.444 235 Y N 0.596 120.881 120.300 -0.025 0.000 2.097 235 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 235 Y C 2.665 178.542 175.900 -0.038 0.000 1.152 235 Y CA 1.834 59.925 58.100 -0.015 0.000 1.136 235 Y CB -0.609 37.849 38.460 -0.002 0.000 0.975 235 Y HN 0.305 nan 8.280 nan 0.000 0.498 236 A N 0.070 122.902 122.820 0.019 0.000 1.930 236 A HA -0.064 4.256 4.320 0.000 0.000 0.217 236 A C 2.456 179.948 177.584 -0.153 0.000 1.175 236 A CA 1.646 53.647 52.037 -0.060 0.000 0.627 236 A CB -1.696 17.321 19.000 0.030 0.000 0.815 236 A HN 0.628 nan 8.150 nan 0.000 0.443 237 G N -0.523 108.193 108.800 -0.139 0.000 2.402 237 G HA2 0.033 3.993 3.960 0.000 0.000 0.216 237 G HA3 0.033 3.993 3.960 0.000 0.000 0.216 237 G C 1.751 176.502 174.900 -0.248 0.000 1.162 237 G CA 1.398 46.416 45.100 -0.138 0.000 0.777 237 G HN 0.761 nan 8.290 nan 0.000 0.539 238 A N 0.911 123.499 122.820 -0.387 0.000 1.877 238 A HA -0.053 4.267 4.320 0.000 0.000 0.216 238 A C 2.307 179.298 177.584 -0.990 0.000 1.186 238 A CA 1.975 53.554 52.037 -0.763 0.000 0.620 238 A CB -0.570 18.087 19.000 -0.573 0.000 0.822 238 A HN 0.376 nan 8.150 nan 0.000 0.443 239 R N -1.697 118.450 120.500 -0.589 0.000 2.113 239 R HA -0.227 4.113 4.340 0.000 0.000 0.244 239 R C 1.957 178.129 176.300 -0.214 0.000 1.142 239 R CA 2.245 58.140 56.100 -0.341 0.000 0.953 239 R CB -0.563 29.539 30.300 -0.329 0.000 0.860 239 R HN 0.460 nan 8.270 nan 0.000 0.438 240 F N 0.734 120.492 119.950 -0.320 0.000 2.102 240 F HA -0.165 4.362 4.527 0.000 0.000 0.298 240 F C 2.086 177.721 175.800 -0.275 0.000 1.105 240 F CA 1.501 59.347 58.000 -0.257 0.000 1.239 240 F CB -0.463 38.395 39.000 -0.236 0.000 0.991 240 F HN -0.156 nan 8.300 nan 0.000 0.474 241 V N -0.081 119.637 119.914 -0.326 0.000 2.332 241 V HA -0.316 3.804 4.120 0.000 0.000 0.248 241 V C 2.331 178.279 176.094 -0.243 0.000 1.055 241 V CA 1.901 63.998 62.300 -0.339 0.000 1.038 241 V CB -0.905 30.722 31.823 -0.326 0.000 0.651 241 V HN 0.232 nan 8.190 nan 0.000 0.450 242 F N 0.563 120.409 119.950 -0.174 0.000 2.186 242 F HA -0.081 4.446 4.527 0.000 0.000 0.299 242 F C 2.687 178.376 175.800 -0.185 0.000 1.090 242 F CA 1.126 59.036 58.000 -0.151 0.000 1.307 242 F CB -1.466 37.462 39.000 -0.120 0.000 1.019 242 F HN 0.045 nan 8.300 nan 0.000 0.489 243 S N 0.662 116.316 115.700 -0.076 0.000 2.359 243 S HA -0.179 4.291 4.470 0.000 0.000 0.224 243 S C 2.297 176.740 174.600 -0.261 0.000 1.035 243 S CA 1.166 59.261 58.200 -0.176 0.000 1.018 243 S CB -0.719 62.329 63.200 -0.253 0.000 0.876 243 S HN 0.272 nan 8.310 nan 0.000 0.448 244 L N 1.010 121.969 121.223 -0.441 0.000 2.013 244 L HA -0.152 4.188 4.340 0.000 0.000 0.212 244 L C 2.357 179.117 176.870 -0.183 0.000 1.073 244 L CA 1.129 55.732 54.840 -0.395 0.000 0.753 244 L CB -0.644 41.109 42.059 -0.510 0.000 0.890 244 L HN 0.216 nan 8.230 nan 0.000 0.432 245 V N -0.633 119.215 119.914 -0.111 0.000 2.358 245 V HA -0.279 3.841 4.120 0.000 0.000 0.246 245 V C 2.113 178.185 176.094 -0.036 0.000 1.047 245 V CA 1.790 64.068 62.300 -0.038 0.000 1.035 245 V CB -0.524 31.316 31.823 0.028 0.000 0.658 245 V HN 0.431 nan 8.190 nan 0.000 0.452 246 D N 0.498 120.875 120.400 -0.039 0.000 2.123 246 D HA -0.146 4.494 4.640 0.000 0.000 0.196 246 D C 2.241 178.515 176.300 -0.044 0.000 0.992 246 D CA 1.744 55.721 54.000 -0.039 0.000 0.833 246 D CB -0.274 40.503 40.800 -0.037 0.000 0.954 246 D HN 0.434 nan 8.370 nan 0.000 0.455 247 A N 0.562 123.344 122.820 -0.064 0.000 1.902 247 A HA -0.155 4.165 4.320 0.000 0.000 0.217 247 A C 2.281 179.843 177.584 -0.037 0.000 1.181 247 A CA 1.354 53.358 52.037 -0.055 0.000 0.623 247 A CB -0.564 18.389 19.000 -0.080 0.000 0.818 247 A HN 0.172 nan 8.150 nan 0.000 0.443 248 M N -0.481 119.095 119.600 -0.040 0.000 2.213 248 M HA -0.158 4.322 4.480 0.000 0.000 0.263 248 M C 1.345 177.636 176.300 -0.015 0.000 1.062 248 M CA 1.472 56.758 55.300 -0.022 0.000 1.105 248 M CB -0.484 32.104 32.600 -0.020 0.000 1.385 248 M HN 0.502 nan 8.290 nan 0.000 0.417 249 N N -0.566 118.122 118.700 -0.019 0.000 2.461 249 N HA 0.073 4.813 4.740 0.000 0.000 0.188 249 N C 0.870 176.371 175.510 -0.015 0.000 1.134 249 N CA 0.365 53.405 53.050 -0.016 0.000 0.878 249 N CB 0.333 38.808 38.487 -0.019 0.000 0.972 249 N HN 0.533 nan 8.380 nan 0.000 0.456 250 G N 1.402 110.193 108.800 -0.015 0.000 2.179 250 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 250 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 250 G C 0.060 174.952 174.900 -0.014 0.000 0.990 250 G CA -0.452 44.641 45.100 -0.012 0.000 0.646 250 G HN 0.302 nan 8.290 nan 0.000 0.517 251 K N 1.226 121.614 120.400 -0.019 0.000 2.448 251 K HA 0.340 4.660 4.320 0.000 0.000 0.278 251 K C 0.323 176.913 176.600 -0.016 0.000 1.009 251 K CA 0.114 56.390 56.287 -0.019 0.000 0.995 251 K CB 0.241 32.727 32.500 -0.024 0.000 0.917 251 K HN 0.446 nan 8.250 nan 0.000 0.481 252 E N 1.336 121.530 120.200 -0.011 0.000 2.283 252 E HA 0.238 4.588 4.350 0.000 0.000 0.271 252 E C 0.408 177.005 176.600 -0.005 0.000 1.031 252 E CA 0.185 56.581 56.400 -0.007 0.000 0.868 252 E CB 1.203 30.901 29.700 -0.004 0.000 1.094 252 E HN 0.868 nan 8.360 nan 0.000 0.401 253 G N 1.049 109.848 108.800 -0.002 0.000 2.147 253 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 253 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 253 G C 0.046 174.946 174.900 0.001 0.000 1.005 253 G CA 0.030 45.131 45.100 0.003 0.000 0.713 253 G HN 0.343 nan 8.290 nan 0.000 0.515 254 V N 0.717 120.625 119.914 -0.009 0.000 2.427 254 V HA 0.496 4.616 4.120 0.000 0.000 0.268 254 V C 0.588 176.675 176.094 -0.011 0.000 1.046 254 V CA -0.380 61.908 62.300 -0.019 0.000 0.970 254 V CB 1.480 33.276 31.823 -0.046 0.000 1.001 254 V HN 0.264 nan 8.190 nan 0.000 0.476 255 V N 5.248 125.165 119.914 0.005 0.000 2.540 255 V HA 0.626 4.746 4.120 0.000 0.000 0.302 255 V C -0.351 175.769 176.094 0.043 0.000 1.035 255 V CA -0.573 61.745 62.300 0.029 0.000 0.873 255 V CB 2.067 33.914 31.823 0.040 0.000 0.992 255 V HN 0.823 nan 8.190 nan 0.000 0.428 256 E N 1.768 122.014 120.200 0.078 0.000 2.308 256 E HA 0.378 4.728 4.350 0.000 0.000 0.275 256 E C -1.262 175.448 176.600 0.183 0.000 0.890 256 E CA -0.447 56.041 56.400 0.145 0.000 0.754 256 E CB 2.177 32.016 29.700 0.231 0.000 1.207 256 E HN 0.664 nan 8.360 nan 0.000 0.426 257 C N 1.473 120.863 119.300 0.150 0.000 2.644 257 C HA 0.586 5.046 4.460 0.000 0.000 0.417 257 C C 0.923 175.989 174.990 0.127 0.000 1.304 257 C CA 0.002 59.099 59.018 0.131 0.000 2.035 257 C CB 0.024 27.815 27.740 0.084 0.000 2.673 257 C HN 0.566 nan 8.230 nan 0.000 0.602 258 S N 0.904 116.695 115.700 0.153 0.000 2.547 258 S HA 0.494 4.964 4.470 0.000 0.000 0.270 258 S C -1.185 173.532 174.600 0.196 0.000 1.150 258 S CA -0.524 57.750 58.200 0.123 0.000 0.850 258 S CB 0.676 64.024 63.200 0.246 0.000 1.118 258 S HN 0.552 nan 8.310 nan 0.000 0.461 259 F N 5.534 125.494 119.950 0.018 0.000 2.462 259 F HA 0.528 5.055 4.527 0.000 0.000 0.360 259 F C 0.077 175.946 175.800 0.114 0.000 1.134 259 F CA 0.116 58.143 58.000 0.045 0.000 1.148 259 F CB 0.114 39.110 39.000 -0.007 0.000 1.147 259 F HN 0.455 nan 8.300 nan 0.000 0.550 260 V N 2.300 122.099 119.914 -0.193 0.000 3.167 260 V HA 0.565 4.685 4.120 0.000 0.000 0.310 260 V C -0.496 175.548 176.094 -0.084 0.000 1.207 260 V CA -1.651 60.599 62.300 -0.083 0.000 1.059 260 V CB 1.310 33.116 31.823 -0.029 0.000 1.079 260 V HN 0.495 nan 8.190 nan 0.000 0.446 261 K N 1.373 121.767 120.400 -0.011 0.000 2.511 261 K HA 0.481 4.801 4.320 0.000 0.000 0.280 261 K C -0.226 176.258 176.600 -0.194 0.000 1.008 261 K CA 1.340 57.495 56.287 -0.220 0.000 1.050 261 K CB 0.076 32.509 32.500 -0.111 0.000 0.889 261 K HN 1.221 nan 8.250 nan 0.000 0.484 262 S N 2.674 118.226 115.700 -0.246 0.000 2.537 262 S HA 0.289 4.759 4.470 0.000 0.000 0.270 262 S C -1.265 173.243 174.600 -0.153 0.000 1.142 262 S CA -0.671 57.448 58.200 -0.136 0.000 0.870 262 S CB 0.916 64.090 63.200 -0.043 0.000 1.112 262 S HN 0.696 nan 8.310 nan 0.000 0.466 263 Q N 1.783 121.510 119.800 -0.122 0.000 2.115 263 Q HA 0.418 4.758 4.340 0.000 0.000 0.249 263 Q C 0.085 176.003 176.000 -0.137 0.000 0.830 263 Q CA -0.523 55.204 55.803 -0.125 0.000 1.104 263 Q CB 0.389 29.068 28.738 -0.099 0.000 1.207 263 Q HN 0.490 nan 8.270 nan 0.000 0.464 264 E N 1.402 121.500 120.200 -0.170 0.000 2.150 264 E HA -0.057 4.293 4.350 0.000 0.000 0.193 264 E C 0.955 177.371 176.600 -0.307 0.000 0.985 264 E CA 1.680 57.953 56.400 -0.212 0.000 0.814 264 E CB 0.191 29.763 29.700 -0.214 0.000 0.752 264 E HN 0.648 nan 8.360 nan 0.000 0.466 265 T N -2.597 111.724 114.554 -0.389 0.000 2.742 265 T HA 0.261 4.611 4.350 0.000 0.000 0.282 265 T C 0.937 175.517 174.700 -0.201 0.000 1.025 265 T CA -0.518 61.375 62.100 -0.345 0.000 1.020 265 T CB 1.444 69.984 68.868 -0.547 0.000 1.317 265 T HN -0.003 nan 8.240 nan 0.000 0.538 266 E N -0.742 119.380 120.200 -0.130 0.000 2.409 266 E HA 0.036 4.386 4.350 0.000 0.000 0.198 266 E C 0.113 176.688 176.600 -0.041 0.000 1.024 266 E CA 0.084 56.442 56.400 -0.071 0.000 0.861 266 E CB -0.579 29.097 29.700 -0.039 0.000 0.788 266 E HN 0.470 nan 8.360 nan 0.000 0.521 267 C N 2.124 121.408 119.300 -0.027 0.000 2.648 267 C HA 0.057 4.517 4.460 0.000 0.000 0.419 267 C C 2.019 177.004 174.990 -0.008 0.000 1.352 267 C CA 0.263 59.319 59.018 0.062 0.000 1.816 267 C CB 0.381 28.257 27.740 0.227 0.000 2.598 267 C HN 0.496 nan 8.230 nan 0.000 0.598 268 T N 1.251 115.791 114.554 -0.022 0.000 3.055 268 T HA 0.028 4.378 4.350 0.000 0.000 0.265 268 T C 0.039 174.400 174.700 -0.566 0.000 1.111 268 T CA 1.156 63.109 62.100 -0.245 0.000 1.118 268 T CB -0.090 68.639 68.868 -0.231 0.000 0.909 268 T HN 0.688 nan 8.240 nan 0.000 0.501 269 Y N -0.379 119.885 120.300 -0.059 0.000 2.477 269 Y HA 0.671 5.221 4.550 0.000 0.000 0.347 269 Y C -0.848 174.885 175.900 -0.277 0.000 0.981 269 Y CA -1.741 56.169 58.100 -0.317 0.000 1.033 269 Y CB 1.786 39.937 38.460 -0.515 0.000 1.245 269 Y HN 0.120 nan 8.280 nan 0.000 0.455 270 F N 0.538 120.176 119.950 -0.521 0.000 2.725 270 F HA 0.406 4.933 4.527 0.000 0.000 0.311 270 F C -1.165 174.602 175.800 -0.054 0.000 1.121 270 F CA -0.616 57.313 58.000 -0.119 0.000 0.978 270 F CB 1.566 40.557 39.000 -0.015 0.000 1.274 270 F HN 0.353 nan 8.300 nan 0.000 0.440 271 S N 2.653 118.332 115.700 -0.034 0.000 2.457 271 S HA 0.836 5.306 4.470 0.000 0.000 0.289 271 S C -0.669 174.010 174.600 0.132 0.000 1.163 271 S CA 0.314 58.566 58.200 0.086 0.000 1.078 271 S CB 0.572 63.831 63.200 0.099 0.000 0.987 271 S HN 0.836 nan 8.310 nan 0.000 0.482 272 T N 2.618 117.289 114.554 0.195 0.000 2.841 272 T HA 0.641 4.991 4.350 0.000 0.000 0.296 272 T C -3.333 171.457 174.700 0.150 0.000 1.166 272 T CA -2.042 60.174 62.100 0.194 0.000 1.007 272 T CB 0.994 69.994 68.868 0.219 0.000 1.253 272 T HN 0.294 nan 8.240 nan 0.000 0.511 273 P HA 0.426 nan 4.420 nan 0.000 0.267 273 P C -0.995 176.374 177.300 0.115 0.000 1.205 273 P CA -0.276 62.893 63.100 0.114 0.000 0.765 273 P CB 0.223 31.979 31.700 0.093 0.000 0.828 274 L N 3.271 124.569 121.223 0.126 0.000 2.362 274 L HA 0.436 4.776 4.340 0.000 0.000 0.275 274 L C -0.106 176.818 176.870 0.091 0.000 0.998 274 L CA -1.251 53.664 54.840 0.125 0.000 0.820 274 L CB 1.748 43.925 42.059 0.197 0.000 1.270 274 L HN 0.200 nan 8.230 nan 0.000 0.415 275 L N 4.406 125.670 121.223 0.068 0.000 2.361 275 L HA 0.382 4.722 4.340 0.000 0.000 0.278 275 L C -0.516 176.381 176.870 0.044 0.000 1.113 275 L CA 0.412 55.278 54.840 0.044 0.000 0.849 275 L CB 0.444 42.523 42.059 0.034 0.000 1.155 275 L HN 0.415 nan 8.230 nan 0.000 0.452 276 L N 5.181 126.413 121.223 0.015 0.000 2.360 276 L HA 0.833 5.173 4.340 0.000 0.000 0.271 276 L C 0.714 177.581 176.870 -0.005 0.000 1.057 276 L CA -0.245 54.594 54.840 -0.001 0.000 0.803 276 L CB 1.344 43.351 42.059 -0.087 0.000 1.207 276 L HN 0.797 nan 8.230 nan 0.000 0.445 277 G N 0.290 109.092 108.800 0.004 0.000 2.870 277 G HA2 0.300 4.260 3.960 0.000 0.000 0.299 277 G HA3 0.300 4.260 3.960 0.000 0.000 0.299 277 G C -0.139 174.762 174.900 0.000 0.000 1.324 277 G CA -0.513 44.587 45.100 0.000 0.000 0.808 277 G HN 0.525 nan 8.290 nan 0.000 0.535 278 K N -0.488 119.913 120.400 0.002 0.000 2.362 278 K HA 0.015 4.335 4.320 0.000 0.000 0.200 278 K C 1.095 177.702 176.600 0.011 0.000 1.046 278 K CA 0.846 57.134 56.287 0.002 0.000 0.952 278 K CB 0.055 32.555 32.500 0.001 0.000 0.753 278 K HN 0.209 nan 8.250 nan 0.000 0.466 279 K N -0.250 120.162 120.400 0.019 0.000 2.478 279 K HA 0.144 4.464 4.320 0.000 0.000 0.205 279 K C 0.323 176.953 176.600 0.050 0.000 1.033 279 K CA 0.033 56.335 56.287 0.025 0.000 1.091 279 K CB 1.505 34.012 32.500 0.012 0.000 0.844 279 K HN 0.250 nan 8.250 nan 0.000 0.507 280 G N 1.800 110.647 108.800 0.078 0.000 2.709 280 G HA2 -0.249 3.711 3.960 0.000 0.000 0.228 280 G HA3 -0.249 3.711 3.960 0.000 0.000 0.228 280 G C -0.434 174.577 174.900 0.184 0.000 1.215 280 G CA -0.796 44.417 45.100 0.187 0.000 1.003 280 G HN 0.124 nan 8.290 nan 0.000 0.584 281 I N 2.204 122.907 120.570 0.221 0.000 2.587 281 I HA 0.217 4.387 4.170 0.000 0.000 0.284 281 I C 1.475 177.633 176.117 0.067 0.000 1.134 281 I CA 0.663 62.057 61.300 0.157 0.000 1.410 281 I CB 1.340 39.409 38.000 0.115 0.000 1.392 281 I HN 0.731 nan 8.210 nan 0.000 0.545 282 E N 6.289 126.523 120.200 0.057 0.000 2.102 282 E HA 0.079 4.429 4.350 0.000 0.000 0.190 282 E C 0.243 176.857 176.600 0.024 0.000 0.971 282 E CA 0.917 57.335 56.400 0.030 0.000 0.821 282 E CB 0.461 30.175 29.700 0.023 0.000 0.777 282 E HN 0.514 nan 8.360 nan 0.000 0.460 283 K N 0.011 120.432 120.400 0.035 0.000 2.561 283 K HA 0.193 4.513 4.320 0.000 0.000 0.254 283 K C -1.711 174.915 176.600 0.043 0.000 0.942 283 K CA -0.727 55.576 56.287 0.028 0.000 0.818 283 K CB 1.070 33.584 32.500 0.022 0.000 1.306 283 K HN -0.039 nan 8.250 nan 0.000 0.435 284 N N 5.050 123.772 118.700 0.036 0.000 2.411 284 N HA 0.119 4.859 4.740 0.000 0.000 0.259 284 N C 0.587 176.124 175.510 0.045 0.000 1.103 284 N CA -0.017 53.062 53.050 0.049 0.000 0.954 284 N CB 0.696 39.204 38.487 0.035 0.000 1.085 284 N HN 0.636 nan 8.380 nan 0.000 0.485 285 L N 2.787 124.045 121.223 0.058 0.000 2.610 285 L HA 0.164 4.504 4.340 0.000 0.000 0.232 285 L C 1.455 178.356 176.870 0.052 0.000 1.149 285 L CA 0.253 55.124 54.840 0.051 0.000 0.872 285 L CB -0.985 41.108 42.059 0.056 0.000 0.992 285 L HN 0.771 nan 8.230 nan 0.000 0.447 286 G N 0.378 109.214 108.800 0.060 0.000 2.741 286 G HA2 -0.290 3.670 3.960 0.000 0.000 0.222 286 G HA3 -0.290 3.670 3.960 0.000 0.000 0.222 286 G C 0.394 175.342 174.900 0.081 0.000 1.364 286 G CA -0.102 45.030 45.100 0.054 0.000 0.866 286 G HN 0.080 nan 8.290 nan 0.000 0.555 287 I N 1.873 122.484 120.570 0.067 0.000 2.353 287 I HA 0.251 4.421 4.170 0.000 0.000 0.248 287 I C 2.166 178.330 176.117 0.078 0.000 1.119 287 I CA 1.845 63.203 61.300 0.096 0.000 1.417 287 I CB -0.865 37.176 38.000 0.069 0.000 1.078 287 I HN 1.930 nan 8.210 nan 0.000 0.421 288 G N 0.732 109.564 108.800 0.053 0.000 2.645 288 G HA2 -0.288 3.672 3.960 0.000 0.000 0.239 288 G HA3 -0.288 3.672 3.960 0.000 0.000 0.239 288 G C -0.156 174.772 174.900 0.046 0.000 1.331 288 G CA -0.115 45.013 45.100 0.047 0.000 0.890 288 G HN 0.232 nan 8.290 nan 0.000 0.572 289 K N -0.238 120.190 120.400 0.046 0.000 2.297 289 K HA 0.633 4.953 4.320 0.000 0.000 0.286 289 K C 0.647 177.282 176.600 0.058 0.000 1.053 289 K CA 0.204 56.517 56.287 0.045 0.000 0.940 289 K CB 0.290 32.814 32.500 0.040 0.000 1.019 289 K HN 2.000 nan 8.250 nan 0.000 0.475 290 V N 0.691 120.642 119.914 0.061 0.000 3.102 290 V HA 0.760 4.880 4.120 0.000 0.000 0.312 290 V C 0.140 176.283 176.094 0.082 0.000 1.135 290 V CA -0.632 61.715 62.300 0.078 0.000 1.022 290 V CB 1.832 33.704 31.823 0.082 0.000 1.056 290 V HN 0.981 nan 8.190 nan 0.000 0.436 291 S N 1.031 116.796 115.700 0.108 0.000 2.645 291 S HA 0.324 4.794 4.470 0.000 0.000 0.266 291 S C 1.096 175.769 174.600 0.122 0.000 1.258 291 S CA 0.250 58.522 58.200 0.121 0.000 0.990 291 S CB 1.080 64.378 63.200 0.164 0.000 0.967 291 S HN 0.976 nan 8.310 nan 0.000 0.556 292 S N 0.208 115.982 115.700 0.122 0.000 2.368 292 S HA -0.067 4.403 4.470 0.000 0.000 0.225 292 S C 1.280 175.964 174.600 0.141 0.000 1.030 292 S CA 1.290 59.555 58.200 0.109 0.000 0.999 292 S CB -0.824 62.435 63.200 0.098 0.000 0.844 292 S HN 0.663 nan 8.310 nan 0.000 0.459 293 F N 2.454 122.425 119.950 0.035 0.000 2.065 293 F HA -0.191 4.336 4.527 0.000 0.000 0.298 293 F C 2.175 178.000 175.800 0.041 0.000 1.112 293 F CA 1.797 59.818 58.000 0.035 0.000 1.212 293 F CB -0.449 38.573 39.000 0.037 0.000 0.975 293 F HN 0.208 nan 8.300 nan 0.000 0.476 294 E N -0.290 119.974 120.200 0.106 0.000 2.077 294 E HA -0.260 4.090 4.350 0.000 0.000 0.193 294 E C 2.188 178.778 176.600 -0.017 0.000 0.989 294 E CA 1.309 57.715 56.400 0.010 0.000 0.800 294 E CB -0.353 29.415 29.700 0.114 0.000 0.746 294 E HN 0.584 nan 8.360 nan 0.000 0.452 295 E N 1.001 121.212 120.200 0.019 0.000 2.110 295 E HA -0.223 4.127 4.350 0.000 0.000 0.193 295 E C 1.808 178.399 176.600 -0.014 0.000 0.988 295 E CA 0.918 57.328 56.400 0.016 0.000 0.804 295 E CB 0.221 29.939 29.700 0.029 0.000 0.745 295 E HN 0.001 nan 8.360 nan 0.000 0.458 296 K N 0.096 120.466 120.400 -0.049 0.000 2.057 296 K HA -0.137 4.183 4.320 0.000 0.000 0.207 296 K C 2.155 178.696 176.600 -0.099 0.000 1.049 296 K CA 1.295 57.538 56.287 -0.072 0.000 0.931 296 K CB -0.272 32.172 32.500 -0.093 0.000 0.714 296 K HN 0.335 nan 8.250 nan 0.000 0.440 297 M N 0.216 119.719 119.600 -0.162 0.000 2.117 297 M HA -0.148 4.332 4.480 0.000 0.000 0.262 297 M C 2.263 178.549 176.300 -0.023 0.000 1.065 297 M CA 1.465 56.688 55.300 -0.128 0.000 1.114 297 M CB -0.414 32.077 32.600 -0.181 0.000 1.361 297 M HN 0.048 nan 8.290 nan 0.000 0.408 298 I N -0.716 119.868 120.570 0.023 0.000 2.179 298 I HA -0.305 3.865 4.170 0.000 0.000 0.242 298 I C 2.760 178.927 176.117 0.082 0.000 1.088 298 I CA 1.341 62.707 61.300 0.111 0.000 1.357 298 I CB -0.538 37.535 38.000 0.122 0.000 1.051 298 I HN 0.303 nan 8.210 nan 0.000 0.409 299 S N 0.472 116.192 115.700 0.033 0.000 2.365 299 S HA -0.295 4.175 4.470 0.000 0.000 0.225 299 S C 1.738 176.351 174.600 0.022 0.000 1.039 299 S CA 2.300 60.513 58.200 0.021 0.000 1.033 299 S CB -0.316 62.887 63.200 0.004 0.000 0.887 299 S HN 0.426 nan 8.310 nan 0.000 0.447 300 D N -0.185 120.219 120.400 0.007 0.000 2.317 300 D HA 0.259 4.899 4.640 0.000 0.000 0.211 300 D C 1.754 178.063 176.300 0.015 0.000 0.966 300 D CA 0.824 54.825 54.000 0.001 0.000 0.876 300 D CB -0.134 40.653 40.800 -0.021 0.000 0.927 300 D HN 0.438 nan 8.370 nan 0.000 0.519 301 A N -0.204 122.639 122.820 0.038 0.000 1.975 301 A HA 0.036 4.356 4.320 0.000 0.000 0.215 301 A C 2.181 179.825 177.584 0.100 0.000 1.170 301 A CA 0.282 52.353 52.037 0.058 0.000 0.656 301 A CB -0.441 18.603 19.000 0.073 0.000 0.821 301 A HN 0.240 nan 8.150 nan 0.000 0.449 302 I N 0.455 121.098 120.570 0.122 0.000 2.118 302 I HA -0.223 3.947 4.170 0.000 0.000 0.241 302 I C -0.544 175.628 176.117 0.092 0.000 1.070 302 I CA 1.815 63.194 61.300 0.132 0.000 1.327 302 I CB -1.072 36.983 38.000 0.091 0.000 1.034 302 I HN 0.222 nan 8.210 nan 0.000 0.405 303 P HA -0.166 nan 4.420 nan 0.000 0.215 303 P C 1.362 178.685 177.300 0.038 0.000 1.153 303 P CA 1.428 64.552 63.100 0.040 0.000 0.853 303 P CB -0.119 31.595 31.700 0.022 0.000 0.788 304 E N -0.327 119.892 120.200 0.032 0.000 2.051 304 E HA -0.139 4.211 4.350 0.000 0.000 0.192 304 E C 2.209 178.831 176.600 0.036 0.000 0.991 304 E CA 1.025 57.435 56.400 0.016 0.000 0.799 304 E CB -0.858 28.841 29.700 -0.001 0.000 0.748 304 E HN 0.291 nan 8.360 nan 0.000 0.449 305 L N 0.916 122.187 121.223 0.080 0.000 2.012 305 L HA -0.221 4.119 4.340 0.000 0.000 0.210 305 L C 2.599 179.561 176.870 0.153 0.000 1.073 305 L CA 1.399 56.326 54.840 0.144 0.000 0.748 305 L CB -0.362 41.843 42.059 0.244 0.000 0.891 305 L HN 0.078 nan 8.230 nan 0.000 0.431 306 K N -0.156 120.321 120.400 0.128 0.000 2.044 306 K HA -0.222 4.098 4.320 0.000 0.000 0.210 306 K C 2.190 178.833 176.600 0.071 0.000 1.049 306 K CA 1.594 57.944 56.287 0.105 0.000 0.927 306 K CB -0.323 32.221 32.500 0.074 0.000 0.713 306 K HN 0.324 nan 8.250 nan 0.000 0.443 307 A N 0.924 123.767 122.820 0.039 0.000 1.877 307 A HA -0.174 4.146 4.320 0.000 0.000 0.216 307 A C 2.237 179.808 177.584 -0.023 0.000 1.186 307 A CA 2.004 54.042 52.037 0.000 0.000 0.620 307 A CB -0.575 18.415 19.000 -0.018 0.000 0.822 307 A HN 0.201 nan 8.150 nan 0.000 0.443 308 S N -0.227 115.466 115.700 -0.011 0.000 2.368 308 S HA -0.091 4.379 4.470 0.000 0.000 0.224 308 S C 1.808 176.413 174.600 0.009 0.000 1.029 308 S CA 1.384 59.561 58.200 -0.039 0.000 0.988 308 S CB -0.493 62.694 63.200 -0.022 0.000 0.838 308 S HN 0.535 nan 8.310 nan 0.000 0.462 309 I N 1.523 122.150 120.570 0.095 0.000 2.127 309 I HA -0.249 3.921 4.170 0.000 0.000 0.241 309 I C 2.545 178.720 176.117 0.096 0.000 1.075 309 I CA 1.360 62.745 61.300 0.142 0.000 1.334 309 I CB -0.308 37.848 38.000 0.260 0.000 1.040 309 I HN 0.250 nan 8.210 nan 0.000 0.405 310 K N 1.402 121.843 120.400 0.069 0.000 2.063 310 K HA -0.257 4.064 4.320 0.000 0.000 0.208 310 K C 2.248 178.861 176.600 0.022 0.000 1.048 310 K CA 1.599 57.915 56.287 0.048 0.000 0.928 310 K CB -0.069 32.448 32.500 0.028 0.000 0.713 310 K HN 0.113 nan 8.250 nan 0.000 0.442 311 K N -0.307 120.061 120.400 -0.053 0.000 2.032 311 K HA -0.145 4.175 4.320 0.000 0.000 0.209 311 K C 2.079 178.675 176.600 -0.008 0.000 1.048 311 K CA 1.774 57.956 56.287 -0.175 0.000 0.927 311 K CB -0.398 31.828 32.500 -0.455 0.000 0.712 311 K HN 0.367 nan 8.250 nan 0.000 0.441 312 G N 0.817 109.674 108.800 0.095 0.000 2.421 312 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 312 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 312 G C 1.181 176.242 174.900 0.268 0.000 1.171 312 G CA 0.871 46.149 45.100 0.297 0.000 0.775 312 G HN 0.418 nan 8.290 nan 0.000 0.543 313 E N 0.493 120.788 120.200 0.159 0.000 2.031 313 E HA -0.122 4.228 4.350 0.000 0.000 0.193 313 E C 2.208 178.889 176.600 0.135 0.000 0.994 313 E CA 1.146 57.624 56.400 0.131 0.000 0.800 313 E CB -0.098 29.666 29.700 0.106 0.000 0.752 313 E HN 0.228 nan 8.360 nan 0.000 0.447 314 D N 0.154 120.632 120.400 0.130 0.000 2.149 314 D HA -0.167 4.473 4.640 0.000 0.000 0.198 314 D C 1.599 177.990 176.300 0.153 0.000 0.990 314 D CA 0.700 54.766 54.000 0.109 0.000 0.839 314 D CB -0.283 40.567 40.800 0.084 0.000 0.948 314 D HN 0.110 nan 8.370 nan 0.000 0.460 315 F N 1.084 121.114 119.950 0.133 0.000 2.134 315 F HA -0.194 4.333 4.527 0.000 0.000 0.299 315 F C 2.047 177.902 175.800 0.090 0.000 1.097 315 F CA 1.052 59.151 58.000 0.165 0.000 1.264 315 F CB -0.201 38.989 39.000 0.317 0.000 1.001 315 F HN -0.192 nan 8.300 nan 0.000 0.479 316 V N 0.221 120.171 119.914 0.060 0.000 2.548 316 V HA -0.238 3.882 4.120 0.000 0.000 0.249 316 V C 2.366 178.391 176.094 -0.114 0.000 1.055 316 V CA 1.841 64.095 62.300 -0.077 0.000 1.065 316 V CB -0.973 30.898 31.823 0.081 0.000 0.681 316 V HN 0.222 nan 8.190 nan 0.000 0.462 317 K N 0.359 120.729 120.400 -0.051 0.000 2.152 317 K HA -0.201 4.119 4.320 0.000 0.000 0.206 317 K C 2.405 178.948 176.600 -0.094 0.000 1.048 317 K CA 1.711 57.967 56.287 -0.052 0.000 0.933 317 K CB -1.163 31.330 32.500 -0.013 0.000 0.721 317 K HN 0.933 nan 8.250 nan 0.000 0.447 318 T N -1.045 113.420 114.554 -0.149 0.000 2.995 318 T HA 0.060 4.410 4.350 0.000 0.000 0.269 318 T C 1.082 175.658 174.700 -0.207 0.000 1.091 318 T CA 0.497 62.496 62.100 -0.167 0.000 1.128 318 T CB -0.454 68.309 68.868 -0.175 0.000 0.891 318 T HN 0.165 nan 8.240 nan 0.000 0.492 319 L N 0.000 121.058 121.223 -0.275 0.000 2.949 319 L HA 0.000 4.340 4.340 0.000 0.000 0.249 319 L CA 0.000 54.702 54.840 -0.229 0.000 0.813 319 L CB 0.000 41.895 42.059 -0.272 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502